Subcellular Location: Endoplasmic reticulum membrane

Found 500 associated metabolites.

1182 associated genes. AADAC, ABCA1, ABCB6, ABCB9, ABCC12, ABCC6, ABCD1, ABCD4, ABCG1, ABHD12, ABHD12B, ABHD4, ACAT1, ACAT2, ACER1, ACER3, ACSL1, ACSL3, ACSL4, ACSL5, ACSL6, ADGRG6, ADPGK, AGMO, AGPAT1, AGPAT2, AGPAT3, AGPAT4, AGPAT5, AGTRAP, AHCYL1, ALDH3A2, ALG1, ALG10, ALG10B, ALG11, ALG12, ALG13, ALG14, ALG2, ALG3, ALG5, ALG6, ALG8, ALG9, ALOX5AP, AMFR, ANKLE2, ANKRD13C, ANKS4B, ANO5, ANTXR2, ANXA7, APH1A, APH1B, APOB, APOL2, APOO, AQP11, ARCN1, AREG, ARHGAP32, ARL6IP1, ARL6IP5, ARMC10, ARSA, ARV1, ASPH, ATF6, ATF6B, ATG101, ATG13, ATG14, ATG2A, ATG2B, ATG9A, ATG9B, ATL1, ATL2, ATL3, ATP10A, ATP10B, ATP10D, ATP11A, ATP11C, ATP13A1, ATP13A4, ATP2A1, ATP2A2, ATP2A3, ATP6AP1, ATP6AP2, ATP8B2, ATP8B3, AUP1, AWAT1, AWAT2, B3GALNT2, B3GAT1, B3GLCT, BAX, BCAP29, BCAP31, BCL2, BECN1, BET1, BFAR, BLTP1, BLTP2, BNIP1, BNIP3, BOK, BSCL2, BSG, C2CD2L, C4orf3, C8orf17, CACFD1, CALHM1, CALR, CALR3, CALU, CAMLG, CANT1, CANX, CARD19, CASP4, CAV1, CCDC47, CD1D, CD4, CD59, CDC14C, CDC42, CDIPT, CDK1, CDK5RAP3, CDKAL1, CDS1, CDS2, CEPT1, CERS1, CERS2, CERS3, CERS4, CERS5, CERS6, CERT1, CFTR, CH25H, CHD5, CHODL, CHPT1, CHRM3, CIDEB, CISD2, CKAP4, CLCC1, CLCN4, CLGN, CLIC4, CLN3, CLN6, CLN8, CLPTM1L, CLSTN1, CLSTN2, CLSTN3, CNIH1, CNIH2, CNIH3, CNIH4, COPA, COPB1, COPB2, COPE, COPG1, COPG2, COPZ1, COPZ2, CPT1C, CREB3, CREB3L1, CREB3L2, CREB3L3, CREB3L4, CSPG5, CTAGE1, CTAGE15, CTAGE4, CTAGE6, CTAGE8, CTAGE9, CTDNEP1, CYB561D2, CYB5A, CYB5B, CYB5R1, CYB5R2, CYB5R3, CYB5R4, CYB5RL, CYBA, CYBB, CYBC1, CYP11B1, CYP17A1, CYP19A1, CYP1A1, CYP1A2, CYP1B1, CYP21A2, CYP26A1, CYP26B1, CYP26C1, CYP2A13, CYP2A6, CYP2A7, CYP2B6, CYP2C18, CYP2C19, CYP2C8, CYP2C9, CYP2D6, CYP2E1, CYP2F1, CYP2J2, CYP2R1, CYP2S1, CYP2U1, CYP2W1, CYP39A1, CYP3A4, CYP3A43, CYP3A5, CYP3A7, CYP3A7-CYP3A51P, CYP46A1, CYP4A11, CYP4A22, CYP4B1, CYP4F11, CYP4F12, CYP4F2, CYP4F22, CYP4F3, CYP4F8, CYP4V2, CYP4X1, CYP4Z1, CYP51A1, CYP7A1, CYP7B1, CYP8B1, DAD1, DCSTAMP, DDN, DDOST, DDRGK1, DEGS1, DEGS2, DERL1, DERL2, DERL3, DGAT1, DGAT2, DGAT2L6, DHCR24, DHCR7, DHDDS, DHH, DHRS3, DHRS4, DHRS7, DHRS7B, DHRS9, DIO1, DIPK1A, DIPK1B, DIPK1C, DISP3, DLG1, DMPK, DNAJB12, DNAJB14, DNAJB2, DNAJB9, DNAJC1, DNAJC14, DNAJC16, DNAJC18, DNAJC25, DNM1L, DOLK, DOLPP1, DPAGT1, DPM1, DPM2, DPM3, DPY19L1, DPY19L3, DRD1, DSE, DST, DTNBP1, DUOXA1, DUOXA2, DUS4L-BCAP29, EBP, EBPL, EDA, EDEM1, EGFR, EI24, EIF2AK3, EIF5A, EIF5A2, EIF5AL1, ELAPOR1, ELOVL1, ELOVL2, ELOVL3, ELOVL4, ELOVL5, ELOVL6, ELOVL7, EMC1, EMC10, EMC2, EMC3, EMC4, EMC6, EMC7, EMC8, EMC9, ENTPD2, EPHX1, EPM2A, ERAP1, ERAP2, ERG28, ERGIC1, ERGIC2, ERGIC3, ERLIN1, ERLIN2, ERMARD, ERMP1, ERN1, ERN2, ERO1A, ERO1B, ERP44, ESYT1, ESYT2, ESYT3, EVA1A, EXT1, EXT2, EXTL1, EXTL2, EXTL3, FA2H, FAAH, FADS1, FADS2, FADS2B, FADS3, FATE1, FAXDC2, FDFT1, FICD, FITM1, FITM2, FKBP2, FKBP8, FLRT1, FLRT2, FLRT3, FLVCR2, FMN1, FMN2, FMO1, FMO2, FMO3, FMO4, FMO5, FMO6P, FOLR1, FREY1, FRRS1L, FUT10, FXYD3, FZD3, FZD6, FZD9, G6PC1, G6PC2, G6PC3, GABARAPL2, GABBR1, GALNT1, GALNT2, GBA2, GBP3, GC, GDPD1, GDPD3, GET1, GET1-SH3BGR, GET3, GGCX, GIMAP1, GJA1, GJB1, GJC1, GLA, GORASP2, GOSR2, GPAA1, GPAT3, GPAT4, GPER1, GPR37, GPSM1, GRAMD1A, GRAMD1B, GRAMD1C, GRAMD2A, GRAMD4, GRIA1, GRIN1, GRIN2A, GRIN2B, GRIN2C, GRIN2D, GRIN3A, GRIP1, GRM6, GSG1, GUCY2C, GUCY2D, HACD1, HACD2, HACD3, HACD4, HAS2, HERPUD1, HHAT, HHATL, HLA-A, HLA-B, HLA-C, HLA-DQA2, HLA-DQB2, HLA-DRA, HLA-DRB1, HLA-DRB3, HLA-DRB5, HLA-G, HM13, HMGCLL1, HMGCR, HMOX1, HMOX2, HPD, HPN, HRAS, HSD11B1, HSD11B2, HSD17B12, HSD17B2, HSD17B3, HSD17B7, HSD3B1, HSD3B2, HSD3B7, HSP90B1, HSPA5, HTN1, HTRA2, ICMT, IER3IP1, IFI27, IFI6, IFNGR2, IHH, IKBIP, IL15RA, ILDR2, ILVBL, INSIG1, INSIG2, IRAG1, IRAG2, IRGM, ITPR1, ITPR2, ITPR3, IZUMO1, JAGN1, JKAMP, JPH1, JPH2, JPH3, JPH4, JSRP1, KCNA2, KCNK12, KCNK16, KCNK2, KDELR1, KDELR2, KDELR3, KDSR, KLHL14, KLHL41, KPNA2, KRAS, KRTCAP2, KSR1, KTN1, LBR, LCLAT1, LCTL, LDAF1, LMAN1, LMAN1L, LMAN2, LMAN2L, LMBR1L, LMBRD1, LMF1, LMF2, LNPK, LOC101929829, LOC122513141, LPCAT1, LPCAT2, LPCAT3, LPCAT4, LPGAT1, LPIN1, LPIN2, LPIN3, LRAT, LRBA, LRIT1, LRIT3, LRRC59, LRRC8B, LRRC8C, LRRC8D, LRRC8E, LRRK2, LSS, LTC4S, MAGT1, MAN1B1, MAP3K7, MAPK8IP1, MARCHF1, MARCHF2, MARCHF5, MARCHF6, MARCHF8, MBLAC2, MBOAT1, MBOAT2, MBOAT4, MBOAT7, MBTPS1, MCFD2, MCTP1, MEST, MFSD2A, MGAT4D, MGLL, MGST1, MGST2, MGST3, MIA2, MIA3, MINAR2, MLANA, MLEC, MMGT1, MMP21, MMP23B, MMP27, MOGAT1, MOGAT2, MOGAT3, MOGS, MOSPD1, MOSPD2, MOXD1, MPDU1, MR1, MRAP, MRAP2, MSMO1, MTDH, MTOR, MX1, MYMX, MYORG, MYRF, MYRFL, MYT1, NAT8, NAT8B, NAT8L, NBAS, NCEH1, NCLN, NCSTN, NDRG4, NECAB3, NEU4, NFE2L1, NOMO1, NOMO2, NOMO3, NOTCH1, NOTCH2, NOTCH3, NOTCH4, NOX4, NOX5, NR3C2, NRAS, NRF1, NRROS, NSDHL, NSG1, NUP210, NUS1, OCA2, ORMDL1, ORMDL2, ORMDL3, OS9, OSBP, OSBPL3, OSBPL5, OSBPL6, OSBPL7, OSBPL8, OST4, OSTC, OTOF, OTULINL, P4HTM, PAFAH2, PAN2, PANX1, PANX2, PANX3, PAPPA-AS1, PARP16, PCYT1A, PCYT1B, PCYT2, PDCD6, PDGFRA, PDIA5, PDIA6, PDP1, PDZD8, PEDS1, PEMT, PEX16, PGAP1, PGAP2, PGAP3, PGRMC1, PHTF1, PI4K2B, PIEZO1, PIGA, PIGB, PIGC, PIGF, PIGG, PIGH, PIGK, PIGL, PIGM, PIGN, PIGO, PIGP, PIGQ, PIGS, PIGT, PIGU, PIGV, PIGW, PIGX, PIGY, PIGZ, PIP4K2B, PITPNB, PITPNM1, PJA2, PKD2, PKMYT1, PLA2G2A, PLA2G4A, PLA2G4C, PLAAT3, PLAUR, PLCD4, PLD1, PLD2, PLD3, PLD4, PLN, PLOD1, PLOD2, PLOD3, PLP2, PLPP2, PLPP3, PLPP6, PLPP7, PMEL, PML, PNLDC1, PNMT, PNPLA2, PNPLA3, PNPLA6, PNPLA7, PNPLA8, PNPT1, POFUT2, POM121, POM121C, POMGNT2, POMK, POMT1, POMT2, PON1, PON3, POR, PORCN, PPM1L, PPP1R15A, PREB, PROS1, PSAP, PSEN1, PSEN2, PSENEN, PSKH1, PTCHD3, PTDSS1, PTDSS2, PTGDS, PTGES, PTGFRN, PTGIS, PTGS1, PTGS2, PTPN1, PTPN5, PYURF, RAB10, RAB18, RAB1B, RAB21, RAB2A, RAB2B, RAB3GAP1, RAB3GAP2, RAB5IF, RAB6A, RAB9A, RAC1, RAC2, RAC3, RASGRF2, RASGRP1, RB1CC1, RCE1, RDH10, RDH11, RDH12, RDH14, RDH16, RDH5, REEP1, REEP2, REEP3, REEP4, REEP5, REEP6, RETREG1, RETREG2, RETREG3, RETSAT, RFT1, RHBDD1, RHBDD2, RHBDF1, RHBDF2, RHEB, RHOA, RHOC, RHOG, RIC3, RINT1, RNF103, RNF121, RNF13, RNF133, RNF139, RNF144A, RNF145, RNF170, RNF175, RNF180, RNF183, RNF185, RNF186, RNF19B, RNF26, RNF43, RNF5, RNFT1, RPE65, RPN1, RPN2, RPS27A, RRBP1, RSAD2, RTCB, RTN1, RTN2, RTN3, RTN4, SACM1L, SAMD8, SAR1A, SAR1B, SARAF, SAYSD1, SBF1, SC5D, SCAP, SCARA3, SCARB2, SCD, SCD5, SCFD1, SDCBP, SDR16C5, SEC11A, SEC11C, SEC13, SEC16A, SEC16B, SEC22A, SEC22B, SEC22C, SEC23A, SEC23B, SEC24A, SEC24B, SEC24C, SEC24D, SEC31A, SEC31B, SEC61A1, SEC61A2, SEC61B, SEC61G, SEC62, SEC63, SEL1L, SEL1L2, SELENOI, SELENOK, SELENON, SELENOS, SELENOT, SERINC1, SERP1, SERP2, SEZ6L, SEZ6L2, SFTA3, SFTPA1, SFTPA2, SFTPB, SFTPC, SFTPD, SGK1, SGMS1, SGMS2, SGPL1, SGPP1, SGPP2, SHH, SHISA2, SHISA3, SHISA5, SIGMAR1, SIK2, SLC10A7, SLC16A11, SLC17A3, SLC18A1, SLC26A9, SLC27A1, SLC27A2, SLC27A3, SLC27A4, SLC27A5, SLC27A6, SLC28A3, SLC30A1, SLC30A5, SLC33A1, SLC35A2, SLC35B1, SLC35B2, SLC35B3, SLC35B4, SLC35D1, SLC35D3, SLC35G1, SLC36A2, SLC37A1, SLC37A2, SLC37A3, SLC37A4, SLC39A1, SLC39A13, SLC39A7, SLC43A1, SLC51A, SLC7A11, SLC8A3, SLC9A6, SLCO1B3-SLCO1B7, SLIT1, SLMAP, SLN, SMIM14, SMIM30, SMIM6, SMPD4, SOAT1, SOAT2, SORL1, SORT1, SPAST, SPC25, SPCS1, SPCS2, SPCS3, SPINK5, SPP1, SPPL2C, SPPL3, SPTLC1, SPTLC2, SPTLC3, SPTSSA, SPTSSB, SQLE, SRD5A1, SRD5A2, SRD5A3, SREBF1, SREBF2, SRI, SRPRA, SRPRB, SRXN1, SSR1, SSR2, SSR3, SSR4, STAR, STBD1, STEEP1, STIM1, STIM2, STIMATE, STING1, STS, STT3A, STT3B, STX17, STX18, STX5, SURF4, SVIP, SYVN1, TAAR1, TAB1, TAP1, TAP2, TAPBP, TAPBPL, TAPT1, TBC1D20, TBL2, TBXAS1, TECR, TESPA1, TEX2, TEX261, TEX264, TGFA, TKT, TLCD3B, TLR3, TLR7, TLR8, TLR9, TM4SF20, TM6SF2, TM7SF2, TMBIM6, TMC6, TMC8, TMCC1, TMCC2, TMCC3, TMCO1, TMED1, TMED10, TMED2, TMED3, TMED4, TMED5, TMED6, TMED7, TMED7-TICAM2, TMED9, TMEM106C, TMEM109, TMEM119, TMEM129, TMEM132A, TMEM147, TMEM14A, TMEM151A, TMEM170A, TMEM174, TMEM178A, TMEM199, TMEM203, TMEM208, TMEM214, TMEM238L, TMEM258, TMEM259, TMEM260, TMEM33, TMEM35A, TMEM38B, TMEM39A, TMEM39B, TMEM41B, TMEM43, TMEM50B, TMEM63C, TMEM67, TMEM68, TMEM86A, TMEM86B, TMEM94, TMEM98, TMPRSS3, TMT1B, TMTC2, TMX1, TMX2, TMX3, TMX4, TOR1A, TOR1AIP2, TPTE2, TRAM1, TRAM1L1, TRAM2, TREX1, TRIM13, TRIM59, TRIQK, TRPM1, TRPM8, TSPO2, TUNAR, TUSC3, TXNDC11, TYRO3, UBA5, UBA52, UBAC2, UBB, UBC, UBE2J1, UBE2J2, UBIAD1, UBQLN4, UBXN4, UBXN8, UCHL1, UFL1, UGT1A1, UGT1A10, UGT1A3, UGT1A4, UGT1A5, UGT1A6, UGT1A7, UGT1A8, UGT1A9, UGT2A1, UGT2A2, UGT2B10, UGT2B11, UGT2B15, UGT2B17, UGT2B28, UGT2B4, UGT2B7, UGT8, ULK1, UNC93B1, UPK3A, USE1, USP17L2, USP19, VAMP7, VAPA, VAPB, VAT1, VCP, VKORC1, VKORC1L1, VMA21, VMP1, VPS13A, VPS13C, VRK2, VTI1A, VTI1B, WASL, WDR83OS, WFS1, WLS, XBP1, XK, XXYLT1, YIF1A, YIF1B, YIPF5, YIPF7, ZDHHC1, ZDHHC11, ZDHHC12, ZDHHC14, ZDHHC16, ZDHHC2, ZDHHC20, ZDHHC22, ZDHHC4, ZDHHC6, ZDHHC9, ZFAND2B, ZFYVE1, ZFYVE27, ZMPSTE24, ZNRF4, ZW10

Orsellinic_acid

6-Methyl-beta-resorcylic acid; Orcinolcarboxylic acid

C8H8O4 (168.0423)


O-orsellinic acid is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite, a marine metabolite and a fungal metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate. 2,4-Dihydroxy-6-methylbenzoic acid is a natural product found in Nidularia pulvinata, Hypoxylon rubiginosum, and other organisms with data available. A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. Orsellinic acid is a compound produced by Lecanoric acid treated with alcohols. Lecanoric acid is a lichen depside isolated from a Parmotrema tinctorum specimen[1].

   

(R)-mandelic Acid

Sertraline impurity E, European Pharmacopoeia (EP) Reference Standard

C8H8O3 (152.0473)


(R)-mandelic acid is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid. (r)-Mandelic acid is a natural product found in Pisolithus tinctorius, Pisolithus arhizus, and other organisms with data available. (R)-mandelic Acid, also known as (R)-2-Hydroxy-2-phenylacetic acid or (-)-(R)-Mandelate, is classified as a benzene or a Benzene derivative. Benzenes are aromatic compounds containing one monocyclic ring system consisting of benzene. (R)-mandelic Acid is considered to be soluble (in water) and acidic The (R)-enantiomer of mandelic acid. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M068 D-(-)-Mandelic acid is a natural compound isolated from bitter almonds. D-(-)-Mandelic acid is a natural compound isolated from bitter almonds.

   

Mitraphylline

SPIRO(3H-INDOLE-3,6(4AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4-CARBOXYLIC ACID, 1,2,5,5A,7,8,10,10A-OCTAHYDRO-1-METHYL-2-OXO-, METHYL ESTER, (1S,3R,4AS,5AS,10AR)-

C21H24N2O4 (368.1736)


Mitraphylline is a member of indolizines. Mitraphylline is a natural product found in Uncaria tomentosa, Mitragyna parvifolia, and other organisms with data available. See also: Cats Claw (part of); Mitragyna speciosa leaf (part of). Annotation level-1 Mitraphylline is the major pentacyclic oxindolic alkaloid presented in Uncaria tomentosa. Mitraphylline inhibits lipopolysaccharide-mediated activation of primary human neutrophils[1]. Mitraphylline is the major pentacyclic oxindolic alkaloid presented in Uncaria tomentosa. Mitraphylline inhibits lipopolysaccharide-mediated activation of primary human neutrophils[1].

   

Uncarine

SPIRO(3H-INDOLE-3,6(4AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4-CARBOXYLIC ACID, 1,2,5,5A,7,8,10,10A-OCTAHYDRO-1-METHYL-2-OXO-, METHYL ESTER, (1S,3S,4AS,5AS,10AS)-

C21H24N2O4 (368.1736)


Uncarine E is a member of indolizines. Isopteropodine is a natural product found in Uncaria lanosa, Uncaria tomentosa, and other organisms with data available. See also: Cats Claw (part of). Isopteropodine is heteroyohimbine-type oxindole alkaloid components of Uncaria tomentosa (Willd.) DC. Isopteropodine acts as positive modulators of muscarinic M1 and 5-HT2 receptors[1]. Isopteropodine is heteroyohimbine-type oxindole alkaloid components of Uncaria tomentosa (Willd.) DC. Isopteropodine acts as positive modulators of muscarinic M1 and 5-HT2 receptors[1]. Isopteropodine is heteroyohimbine-type oxindole alkaloid components of Uncaria tomentosa (Willd.) DC. Isopteropodine acts as positive modulators of muscarinic M1 and 5-HT2 receptors[1].

   

Nordihydrocapsaicin

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide;7-Methyl-N-vanillyl-octanamide; Norhydrocapsaicin

C17H27NO3 (293.1991)


Nordihydrocapsaicin is a member of methoxybenzenes and a member of phenols. Nordihydrocapsaicin is a natural product found in Capsicum pubescens and Capsicum annuum with data available. See also: Capsicum (part of); Paprika (part of); Habanero (part of) ... View More ... Isolated from the pungent principle of red pepper (Capsicum annuum). Nordihydrocapsaicin is found in many foods, some of which are herbs and spices, pepper (c. annuum), italian sweet red pepper, and green bell pepper. Nordihydrocapsaicin is found in herbs and spices. Nordihydrocapsaicin is isolated from the pungent principle of red pepper (Capsicum annuum Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1]. Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1].

   

Deltoside

.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-

C51H84O23 (1064.5403)


Deltoside is a steroid saponin. Protodeltonin is a natural product found in Balanites roxburghii, Trigonella foenum-graecum, and Balanites aegyptiaca with data available.

   

Maltoheptaose

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

C42H72O36 (1152.3803)


Maltoheptaose is a polysaccharide with 7 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Unions CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia). Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) Celloheptaose is an oligosaccharide.

   

2'-Hydroxydaidzein

2,4,7-Trihydroxyisoflavone; 2-Hydroxydaidzein; 7,2,4-Trihydroxyisoflavone

C15H10O5 (270.0528)


2-hydroxydaidzein is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2. It has a role as an anti-inflammatory agent. It is functionally related to a daidzein. It is a conjugate acid of a 2-hydroxydaidzein(1-). 2-Hydroxydaidzein is a natural product found in Viola hondoensis, Crotalaria pallida, and other organisms with data available. Isolated from pods of Phaseolus vulgaris (kidney bean) and Phaseolus lunatus (butter bean). 2-Hydroxydaidzein is found in many foods, some of which are butternut squash, ginger, summer grape, and yam. 2-Hydroxydaidzein is found in common bean. 2-Hydroxydaidzein is isolated from pods of Phaseolus vulgaris (kidney bean) and Phaseolus lunatus (butter bean A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2. 2′-Hydroxydaidzein is a metabolite. 2′-Hydroxydaidzein inhibits the release of chemical mediator from inflammatory cells. 2′-Hydroxydaidzein significantly inhibits lysozyme and β-glucuronidase release from rat neutrophils, which is stimulated with fMLP/CB, respectively[1].

   

Guvacine

3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-

C6H9NO2 (127.0633)


Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound. Guvacine is a pyridine alkaloid found in the Areca nut (also known as the Betel nut). It is an experimental drug with no approved indication. Experimental studies are still being investigated to determine all of the physiological effects and mechanisms of action of guvacine. Currently it has been determined that guvacine is a specific GABA reuptake inhibitor with no significant affinity at GABA receptors. A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring.

   

Trispherine

(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

C17H17NO5 (315.1107)


Hippeastrine is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound. Hippeastrine is a natural product found in Pancratium trianthum, Pancratium canariense, and other organisms with data available.

   

trans-beta-Farnesene

TRANS-.BETA.-FARNESENE (CONSTITUENT OF CHAMOMILE) [DSC]

C15H24 (204.1878)


Trans-beta-farnesene is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite. beta-Farnesene is a natural product found in Nepeta nepetella, Eupatorium capillifolium, and other organisms with data available. trans-beta-Farnesene, also known as (E)-β-Farnesene or (E)-7,11-Dimethyl-3-methylenedodeca-1,6,10-triene, is classified as a member of the Sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. trans-beta-Farnesene is a hydrocarbon lipid molecule. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2]. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2].

   

2-Hydroxyethanesulfonate

2-HYDROXYETHANESULPHONIC ACID (80\\% IN WATER)

C2H6O4S (125.9987)


2-Hydroxyethanesulfonate (also known as 2-Hydroxyethanesulfonic acid or isethionic acid) is an organosulfur compound containing a short chain alkane sulfonate linked to a hydroxyl group. It is a water-soluble liquid used in the manufacture of mild, biodegradable, and high-foaming anionic surfactants. These surfactants provide gentle cleansing and a soft skin feel. 2-Hydroxyethanesulfonate forms a colourless, syrupy, and strongly acidic liquid that can form detergents with oleic acid. 2-Hydroxyethanesulfonate is frequently used in the industrial production of taurine. Mammals are also able to endogenously synthesize 2-hydroxyethanesulfonate via taurine through a possible enzymatic deamination process (PMID: 14490797). 2-Hydroxyethanesulfonate can be found in both human plasma and urine (PMID: 1159536, PMID: 6066118). Higher plasma levels of 2-hydroxyethanesulfonate have been shown to be protective against type 2 diabetes. Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate. Isethionic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). 2-Hydroxyethanesulfonic acid is a natural product found in Gayliella flaccida, Tichocarpus crinitus, and Trypanosoma brucei with data available. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. An alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. KEIO_ID I041

   

Fluazifop

2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

C15H12F3NO4 (327.0718)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

   

propaquizafop

2-(Propan-2-ylideneamino)oxyethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

C22H22ClN3O5 (443.1248)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 122 Propaquizafop is a phenoxyisopropionic acid herbicide and an acetyl-coA carboxylase inhibitor[1][2].

   

2,4-Quinolinediol

4-hydroxy-1,2-dihydroquinolin-2-one

C9H7NO2 (161.0477)


   

5-Hydroxymethyluracil

5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

C5H6N2O3 (142.0378)


5-Hydroxymethyluracil (5hmU), also known as alpha-hydroxythymine, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5hmU has been identified as a thymine base modification found in the genomes of a diverse range of organisms (PMID: 28137275). 5-hydroxymethyluracil has been detected in bacteriophages, dinoflagellates, leishmania, and in eukaryotic genomes where its level appears to be cell type-specific. 5-Hydroxymethyluracil arises from the oxidation of thymine. 5-Hydroxymethyluracil is produced by the enzyme thymine dioxygenase (EC 1.14.11.6) which catalyzes the chemical reaction thymine + 2-oxoglutarate + O2 <-> 5-hydroxymethyluracil + succinate + CO2. The 3 substrates of this enzyme are thymine, 2-oxoglutarate, and O2, whereas its 3 products are 5-hydroxymethyluracil, succinate, and CO2. The 5hmU base can also be generated by oxidation/hydroxylation of thymine by the Ten-Eleven-Translocation (TET) proteins or result from deamination of 5hmC (PMID: 29184924). DNA containing 5hmU has been reported to be more flexible and hydrophilic (PMID: 29184924). 5-Hydroxymethyluracil is an oxidation damage product derived from thymine or 5-methylcytosine. It is a product of thymine dioxygenase [EC 1.14.11.6]. (KEGG) D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D007155 - Immunologic Factors 5-Hydroxymethyluracil is a product of oxidative DNA damage. 5-Hydroxymethyluracil can be used as a potential epigenetic mark enhancing or inhibiting transcription with bacterial RNA polymerase. 5-Hydroxymethyluracil is a product of oxidative DNA damage. 5-Hydroxymethyluracil can be used as a potential epigenetic mark enhancing or inhibiting transcription with bacterial RNA polymerase.

   

N-Acetylhistamine

N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)

C7H11N3O (153.0902)


N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. Isolated from leaves of Spinacia oleracea (spinach). N-Acetylhistamine is found in green vegetables and spinach. KEIO_ID A093 N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.

   

Biocytin

(3AS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-D)imidazol-4-yl)-1-oxopentyl)-L-lysine

C16H28N4O4S (372.1831)


Biocytin is a naturally occurring low molecular weight analog of biotin, and a primary source of this essential metabolite for mammals. Biotinidase acts as a hydrolase by cleaving biocytin and biotinyl-peptides, thereby liberating biotin for reutilization. Mammals cannot synthesize biotin and, therefore, derive the vitamin from dietary sources or from the endogenous turnover of the carboxylases. Free biotin can readily enter the biotin pool, whereas holocarboxylases or other biotin-containing proteins must first be degraded proteolytically to biocytin (biotinyl-e-lysine) or biotinyl-peptides. Biocytin is also an especially versatile marker for neuroanatomical investigations, shown that may have multiple applications, especially for labeling neurons. (PMID: 8930409, 1384763, 2479450) [HMDB] Biocytin is a naturally occurring low molecular weight analog of biotin, and a primary source of this essential metabolite for mammals. Biotinidase acts as a hydrolase by cleaving biocytin and biotinyl-peptides, thereby liberating biotin for reutilization. Mammals cannot synthesize biotin and, therefore, derive the vitamin from dietary sources or from the endogenous turnover of the carboxylases. Free biotin can readily enter the biotin pool, whereas holocarboxylases or other biotin-containing proteins must first be degraded proteolytically to biocytin (biotinyl-e-lysine) or biotinyl-peptides. Biocytin is also an especially versatile marker for neuroanatomical investigations, shown that may have multiple applications, especially for labeling neurons. (PMID:8930409, 1384763, 2479450).

   

Decanoyl-CoA (n-C10:0CoA)

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

C31H54N7O17P3S (921.251)


Decanoyl CoA is a human liver acyl-CoA ester. It is selected to determine apparent kinetic constants for human liver acyl-CoA due to its relevance to the human diseases with cellular accumulation of this esters, especially to metabolic defects in the acyl-CoA dehydrogenation steps of the branched-chain amino acids, lysine, 5-hydroxy lysine, tryptophan, and fatty acid oxidation pathways. It is concluded that the substrate concentration is decisive for the glycine conjugate formation and that the occurrence in urine of acylglycines reflects an intramitochondrial accumulation of the corresponding acyl-CoA ester. (PMID: 3707752) [HMDB] Decanoyl CoA is a human liver acyl-CoA ester. It is selected to determine apparent kinetic constants for human liver acyl-CoA due to its relevance to the human diseases with cellular accumulation of this esters, especially to metabolic defects in the acyl-CoA dehydrogenation steps of the branched-chain amino acids, lysine, 5-hydroxy lysine, tryptophan, and fatty acid oxidation pathways. It is concluded that the substrate concentration is decisive for the glycine conjugate formation and that the occurrence in urine of acylglycines reflects an intramitochondrial accumulation of the corresponding acyl-CoA ester. (PMID: 3707752). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

DL-Homocystine

2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

C8H16N2O4S2 (268.0551)


Homocystine is the oxidized form of homocysteine. Homocystine is a dipeptide consisting of two homocysteine molecules joined by a disulfide bond. Homocysteine is a sulfur-containing amino acid that arises during methionine metabolism. Homocystine occurs only transiently before being reduced to homocysteine and converted to the harmless cystathionine via a vitamin B6-dependent enzyme. Homocystine and homocysteine-cysteine mixed disulfides account for >98\\\\\% of total homocysteine in plasma from healthy individuals (PMID 11592966). Homocystine has been shown to stereospecifically induce endothelial nitric oxide synthase-dependent lipid peroxidation in endothelial cells, thereby inducing a vascular cell type-specific oxidative stress. This vascular stress is associated with atherothrombotic cardiovascular disease (PMID: 14980706). High levels of homocysteine (and homocysteine) can be found in individuals suffering from homocystinura due to cystathionine synthase deficiency (PMID: 4685596) Homocystine is the double-bonded form of homocysteine, but it occurs only transiently before being converted to the harmless cystathionine via a vitamin B6-dependent enzyme. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H041 4,4'-Disulfanediylbis(2-aminobutanoic acid) is an endogenous metabolite. DL-Homocystine is the double-bonded form of homocysteine and homocysteine is recognized as an important substance in the pathogenesis and pathophysiology of schizophrenia. L-Homocystine is the oxidized member of the L-homocysteine. Homocysteine is a pro-thrombotic factor, vasodilation impairing agent, pro-inflammatory factor and endoplasmatic reticulum-stress inducer used to study cardiovascular disease mechanisms.

   

6-Acetylmorphine

10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-yl acetate

C19H21NO4 (327.1471)


6-acetylmorphine belongs to the family of Morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids

   

secbumetone

Pesticide4_Secbumeton_C10H19N5O_N-sec-Butyl-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

C10H19N5O (225.159)


CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7666; ORIGINAL_PRECURSOR_SCAN_NO 7665 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7673; ORIGINAL_PRECURSOR_SCAN_NO 7670 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7712; ORIGINAL_PRECURSOR_SCAN_NO 7710 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7682; ORIGINAL_PRECURSOR_SCAN_NO 7680 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7740; ORIGINAL_PRECURSOR_SCAN_NO 7739 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7721; ORIGINAL_PRECURSOR_SCAN_NO 7717 CONFIDENCE standard compound; EAWAG_UCHEM_ID 669

   

2'-Deoxyinosine triphosphate

{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

C10H15N4O13P3 (491.9848)


2-Deoxyinosine triphosphate (dITP) is a deoxyribonucleotide that may be generated from dATP by slow, non-enzymatic hydrolysis or by reduction of ITP. Normally, the cellular dITP concentration is very low. The inability to demonstrate the synthesis of dITP in cellular preparations has been attributed to the presence in the cytoplasm of an inosine triphosphatase pyrophosphatase (ITPase, EC 3.6.1.19), an enzyme that does not permit accumulation of these nucleotides. dITP can be incorporated into DNA by polymerases. The deoxyribonucleotide dITP behaves as a dGTP analogue and is incorporated opposite cytosine with about 50\\% efficiency. Both isolated nuclei and purified DNA polymerases rapidly incorporated dITP into DNA. In the presence of ATP, dITP is stabilized in extracts of nuclei. dITP exist in all cells and is potentially mutagenic, and the levels of these nucleotides are controlled by ITPase. The function of this ubiquitous protein family is proposed to be the elimination of minor potentially mutagenic or clastogenic purine nucleoside triphosphates from the cell. (PMID: 11278832) [HMDB] 2-Deoxyinosine triphosphate (dITP) is a deoxyribonucleotide that may be generated from dATP by slow, non-enzymatic hydrolysis or by reduction of ITP. Normally, the cellular dITP concentration is very low. The inability to demonstrate the synthesis of dITP in cellular preparations has been attributed to the presence in the cytoplasm of an inosine triphosphatase pyrophosphatase (ITPase, EC 3.6.1.19), an enzyme that does not permit accumulation of these nucleotides. dITP can be incorporated into DNA by polymerases. The deoxyribonucleotide dITP behaves as a dGTP analogue and is incorporated opposite cytosine with about 50\\% efficiency. Both isolated nuclei and purified DNA polymerases rapidly incorporated dITP into DNA. In the presence of ATP, dITP is stabilized in extracts of nuclei. dITP exist in all cells and is potentially mutagenic, and the levels of these nucleotides are controlled by ITPase. The function of this ubiquitous protein family is proposed to be the elimination of minor potentially mutagenic or clastogenic purine nucleoside triphosphates from the cell. (PMID: 11278832). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

4-Methylbenzoic acid

4-Toluic acid, potassium salt

C8H8O2 (136.0524)


4-Methylbenzoic acid is found in brassicas. 4-Methylbenzoic acid is isolated from horseradis KEIO_ID M017 p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

   

2,4,5-Trichlorophenoxyacetic acid

2-(2,4,5-trichlorophenoxy)acetic acid

C8H5Cl3O3 (253.9304)


CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5072; ORIGINAL_PRECURSOR_SCAN_NO 5067 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5010; ORIGINAL_PRECURSOR_SCAN_NO 5009 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4998; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4994; ORIGINAL_PRECURSOR_SCAN_NO 4991 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4980; ORIGINAL_PRECURSOR_SCAN_NO 4977 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4981; ORIGINAL_PRECURSOR_SCAN_NO 4979 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals KEIO_ID T113

   

MCPB

4-(4-Chloro-2-methylphenoxy)butanoic acid

C11H13ClO3 (228.0553)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 2710 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5034; ORIGINAL_PRECURSOR_SCAN_NO 5030 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4996; ORIGINAL_PRECURSOR_SCAN_NO 4991 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5038; ORIGINAL_PRECURSOR_SCAN_NO 5036 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5019; ORIGINAL_PRECURSOR_SCAN_NO 5018 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5021; ORIGINAL_PRECURSOR_SCAN_NO 5016 CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5033; ORIGINAL_PRECURSOR_SCAN_NO 5031

   

Fumonisin B2

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

C34H59NO14 (705.3935)


Fumonisin B2 is from Fusarium moniliforme Fumonisin B2 is a fumonisin mycotoxin produced by the fungi Fusarium verticillioides and Fusarium moniliforme. It is a structural analog of fumonisin B1. Fumonisin B2 is more cytotoxic than fumonisin B1. Fumonisin B2 inhibits sphingosine acyltransferase D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D037341 - Fumonisins D009676 - Noxae > D002273 - Carcinogens From Fusarium moniliforme

   

Testosterone Decanoate

Testosterone Decanoate

C29H46O3 (442.3447)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

pyrazolate

4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate

C19H16Cl2N2O4S (438.0208)


   

Prosulfuron

Prosulfuron

C15H16F3N5O4S (419.0875)


CONFIDENCE standard compound; INTERNAL_ID 2617

   

Methylthiouracil

6-Methyl-2-sulphanylidene-1H-pyrimidin-4-one

C5H6N2OS (142.0201)


CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1149; ORIGINAL_PRECURSOR_SCAN_NO 1146 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1156; ORIGINAL_PRECURSOR_SCAN_NO 1153 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1126; ORIGINAL_PRECURSOR_SCAN_NO 1124 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1143; ORIGINAL_PRECURSOR_SCAN_NO 1141 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1165; ORIGINAL_PRECURSOR_SCAN_NO 1163 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1155; ORIGINAL_PRECURSOR_SCAN_NO 1154 H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1164 Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2. Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2.

   

Dibenzothiophene sulfone

dibenzothiophene-5,5-dioxide

C12H8O2S (216.0245)


   

1,5-Naphthalenediamine

naphthalene-1,5-diamine

C10H10N2 (158.0844)


CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1321; ORIGINAL_PRECURSOR_SCAN_NO 1317 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1306; ORIGINAL_PRECURSOR_SCAN_NO 1305 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1313; ORIGINAL_PRECURSOR_SCAN_NO 1311 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1314; ORIGINAL_PRECURSOR_SCAN_NO 1311 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1302; ORIGINAL_PRECURSOR_SCAN_NO 1298

   

4-Heptylphenol

p-Hydroxyheptylbenzene

C13H20O (192.1514)


   

Fluocinonide

2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

C26H32F2O7 (494.2116)


Fluocinonide is only found in individuals that have used or taken this drug. It is a topical glucocorticoid used in the treatment of eczema. [PubChem]Fluocinonide is a potent glucocorticoid steroid used topically as anti-inflammatory agent for the treatment of skin disorders such as eczema. It relieves itching, redness, dryness, crusting, scaling, inflammation, and discomfort. Fluocinonide binds to the cytosolic glucocorticoid receptor. After binding the receptor the newly formed receptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing the increase in expression of specific target genes. The anti-inflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Specifically glucocorticoids induce lipocortin-1 (annexin-1) synthesis, which then binds to cell membranes preventing the phospholipase A2 from coming into contact with its substrate arachidonic acid. This leads to diminished eicosanoid production. Cyclooxygenase (both COX-1 and COX-2) expression is also suppressed, potentiating the effect. In another words, the two main products in inflammation Prostaglandins and Leukotrienes are inhibited by the action of Glucocorticoids. Glucocorticoids also stimulate the lipocortin-1 escaping to the extracellular space, where it binds to the leukocyte membrane receptors and inhibits various inflammatory events: epithelial adhesion, emigration, chemotaxis, phagocytosis, respiratory burst and the release of various inflammatory mediators (lysosomal enzymes, cytokines, tissue plasminogen activator, chemokines etc.) from neutrophils, macrophages and mastocytes. Additionally the immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Like other glucocorticoid agents Fluocinolone acetonide acts as a physiological antagonist to insulin by decreasing glycogenesis (formation of glycogen). It also promotes the breakdown of lipids (lipolysis), and proteins, leading to the mobilization of extrahepatic amino acids and ketone bodies. This leads to increased circulating glucose concentrations (in the blood). There is also decreased glycogen formation in the liver. C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

   

Prazepam

7-chloro-1-(cyclopropylmethyl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

C19H17ClN2O (324.1029)


Prazepam is only found in individuals that have used or taken this drug. It is a benzodiazepine that is used in the treatment of anxiety disorders. It is a schedule IV drug in the U.S. Prazepam is believed to stimulate GABA receptors in the ascending reticular activating system. Since GABA is inhibitory, receptor stimulation increases inhibition and blocks both cortical and limbic arousal following stimulation of the brain stem reticular formation. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

   

Azinphos-ethyl

O,O-diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate

C12H16N3O3PS2 (345.0371)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 3654 CONFIDENCE standard compound; INTERNAL_ID 2608 CONFIDENCE standard compound; INTERNAL_ID 8478

   

Cefadroxil

(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N3O5S (363.0889)


Cefadroxil is only found in individuals that have used or taken this drug. It is a long-acting, broad-spectrum, water-soluble, cephalexin derivative.Like all beta-lactam antibiotics, cefadroxil binds to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, causing the inhibition of the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefadroxil interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic CONFIDENCE standard compound; EAWAG_UCHEM_ID 3662

   

Coumachlor

3-(1-(4-Chlorophenyl)-3-oxobutyl)-4-hydroxy-2H-1-benzopyran-2-one

C19H15ClO4 (342.0659)


D006401 - Hematologic Agents > D000925 - Anticoagulants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3090 D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals

   

microcystin yr

Cyanoginosin YR

C52H72N10O13 (1044.528)


CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins

   

Tulathromycin

methyl]hexopyranoside

C41H79N3O12 (805.5663)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic

   

Pregnanetriol

(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C21H36O3 (336.2664)


Pregnanetriol is a metabolite of 17-ALPHA-HYDROXYPROTESTERONE, normally produced in small quantities by the GONADS and the ADRENAL GLANDS, found in URINE. An elevated urinary pregnanetriol is associated with CONGENITAL ADRENAL HYPERPLASIA with a deficiency of STEROID 21-HYDROXYLASE. A metabolite of 17-ALPHA-HYDROXYPROTESTERONE, normally produced in small quantities by the GONADS and the ADRENAL GLANDS, found in URINE. An elevated urinary pregnanetriol is associated with CONGENITAL ADRENAL HYPERPLASIA with a deficiency of STEROID 21-HYDROXYLASE. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Propiomazine

1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

C20H24N2OS (340.1609)


Propiomazine, an atypical antipsychotic agent, is used to treat both negative and positive symptoms of schizophrenia, acute mania with bipolar disorder, agitation, and psychotic symptoms in dementia. Future uses may include the treatment of obsessive-compulsive disorder and severe behavioral disorders in autism. Structurally and pharmacologically similar to clozapine, propiomazine binds to alpha(1), dopamine, histamine H1, muscarinic, and serotonin type 2 (5-HT2) receptors. N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

   

Thiethylperazine

2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

C22H29N3S2 (399.1803)


A dopamine antagonist that is particularly useful in treating the nausea and vomiting associated with anesthesia, mildly emetic cancer chemotherapy agents, radiation therapy, and toxins. This piperazine phenothiazine does not prevent vertigo or motion sickness. (From AMA Drug Evaluations Annual, 1994, p457) R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AD - Phenothiazine derivatives D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents Thiethylperazine, a phenothiazine derivate, is an orally active and potent dopamine D2-receptor and histamine H1-receptor antagonist. Thiethylperazine is also a selective ABCC1activator that reduces amyloid-β (Aβ) load in mice. Thiethylperazine has anti-emetic, antipsychotic and antimicrobial effects[1][2][3].

   

Isoflupredone

9-Fluoroprednisolone

C21H27FO5 (378.1842)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid

   

Medrysone

(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

C22H32O3 (344.2351)


Medrysone is only found in individuals that have used or taken this drug. It is a corticosteroid used in ophthalmology. [Wikipedia]There is no generally accepted explanation for the mechanism of action of ocular corticosteroids. However, corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins, collectively called lipocortins. It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor, arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2. Initially, the drug binds to the glucocorticoid receptor in the cytosol. This migrates to the nucleus and binds to genetic elements which cause activation and repression of the involved genes in the inflammatory pathway. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid Same as: D02289

   

Etidocaine

N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanimidic acid

C17H28N2O (276.2202)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

GS 14259

TERBUMETON

C10H19N5O (225.159)


EAWAG_UCHEM_ID 346; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 346

   

Diguanosine tetraphosphate

{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

C20H28N10O21P4 (868.0381)


P(1),p(4)-bis(5-guanosyl) tetraphosphate, also known as gp4g or gppppg, is a member of the class of compounds known as (5->5)-dinucleotides (5->5)-dinucleotides are dinucleotides where the two bases are connected via a (5->5)-phosphodiester linkage. P(1),p(4)-bis(5-guanosyl) tetraphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). P(1),p(4)-bis(5-guanosyl) tetraphosphate can be found in a number of food items such as allium (onion), pasta, rocket salad (sspecies), and vanilla, which makes p(1),p(4)-bis(5-guanosyl) tetraphosphate a potential biomarker for the consumption of these food products. P(1),p(4)-bis(5-guanosyl) tetraphosphate exists in all living species, ranging from bacteria to humans. In humans, p(1),p(4)-bis(5-guanosyl) tetraphosphate is involved in few metabolic pathways, which include azathioprine action pathway, mercaptopurine action pathway, purine metabolism, and thioguanine action pathway. P(1),p(4)-bis(5-guanosyl) tetraphosphate is also involved in several metabolic disorders, some of which include lesch-nyhan syndrome (LNS), myoadenylate deaminase deficiency, mitochondrial DNA depletion syndrome, and xanthine dehydrogenase deficiency (xanthinuria). Diguanosine tetraphosphate is a diguanosine polyphosphate. Diguanosine polyphosphates (GpnGs) are found in human platelets, among a number of dinucleoside polyphosphates, which vary with respect to the number of phosphate groups and the nucleoside moieties; not only diguanosine polyphosphates (GpnG) are found, but also mixed dinucleoside polyphosphates containing one adenosine and one guanosine moiety (ApnG). The vasoactive nucleotides that can be detected in human plasma contain shorter (n=2-3) and longer (n=4-6) polyphosphate chains. GpnGs have not yet been characterized so far with respect to their effects on kidney vasculature. (PMID: 11159696, 11682456, 11115507).

   

Atraton

N-[4-(ethylimino)-6-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

C9H17N5O (211.1433)


CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7122 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7097; ORIGINAL_PRECURSOR_SCAN_NO 7095 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7050; ORIGINAL_PRECURSOR_SCAN_NO 7048 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7095; ORIGINAL_PRECURSOR_SCAN_NO 7094 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7139; ORIGINAL_PRECURSOR_SCAN_NO 7135 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7122; ORIGINAL_PRECURSOR_SCAN_NO 7120

   

2-METHYLPYRROLIDINE

(R)-2-Methyl-pyrrolidine

C5H11N (85.0891)


A member of the class of pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; RGHPCLZJAFCTIK-UHFFFAOYSA-N_STSL_0186_2-Methylpyrrolidine_0500fmol_180831_S2_L02M02_68; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.

   

1-Phenylethylamine

1-Phenethylamine hydrochloride, (+-)-isomer

C8H11N (121.0891)


1-Phenylethylamine, or alpha-phenethylamine, is an amine. Individual enantiomers of this basic compound are useful for performing chiral resolution of acidic compounds by forming diastereomeric salts. -- Wikipedia [HMDB] 1-Phenylethylamine, or alpha-phenethylamine, is an amine. Individual enantiomers of this basic compound are useful for performing chiral resolution of acidic compounds by forming diastereomeric salts. -- Wikipedia.

   

bestatin

(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid

C16H24N2O4 (308.1736)


KEIO_ID B018; [MS2] KO009090 KEIO_ID B018 Bestatin is a natural, broad-spectrum, and competitive CD13 (Aminopeptidase N)/APN and leukotriene A4 hydrolase inhibitor. Bestatin has anticancer effects[1][2].

   

Gamma-glutamylglutamine

(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid

C10H17N3O6 (275.1117)


N2-gamma-Glutamylglutamine, also known as gamma-L-Glu-L-Gln or L-gamma-glutamyl-L-glutamine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N2-gamma-Glutamylglutamine is a very strong basic compound (based on its pKa). N2-gamma-Glutamylglutamine is a dipeptide obtained from the condensation of the gamma-carboxy group of glutamic acid with the alpha-amino group of glutamine. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. gamma-Glutamylglutamine has been identified in plasma and cerebrospinal fluid from hyperammonaemic patients. [HMDB] H-γ-Glu-Gln-OH is a hydrophilic peptide and can be conjugated to drugs. The carrier composed of H-γ-Glu-Gln-OH has the characteristics of high water solubility and drug-loading capacity, good biocompatibility, low toxicity, improved tumor targeting ability, and anti-tumor efficacy[1].

   

2-Aminobenzenesulfonic acid

1-Aminobenzene-2-sulphonic acid

C6H7NO3S (173.0147)


2-Aminobenzenesulfonic acid is an endogenous metabolite.

   

1,2-Dihydronaphthalene-1,2-diol

(1R,2S)-cis-1,2-Dihydro-1,2-naphthalenediol

C10H10O2 (162.0681)


A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively.

   

4-Hydroxybenzeneacetonitrile

4-Hydroxybenzylcyanide, 14C-labeled

C8H7NO (133.0528)


Isolated from white mustard (Brassica alba) as a dec. product of 4-Hydroxybenzyl glucosinolate KZZ54-K. 4-Hydroxybenzeneacetonitrile is found in many foods, some of which are cucumber, strawberry, black-eyed pea, and jute. 4-Hydroxybenzeneacetonitrile is found in herbs and spices. 4-Hydroxybenzeneacetonitrile is isolated from white mustard (Brassica alba) as a decomposition product of 4-Hydroxybenzyl glucosinolate KZZ54-K 4-Hydroxybenzyl cyanide is an endogenous metabolite. 4-Hydroxybenzyl cyanide is an endogenous metabolite.

   

Acetylenedicarboxylic acid

2-Butynedioic acid, potassium salt

C4H2O4 (113.9953)


KEIO_ID A128

   

6-Thioinosine-5'-monophosphate

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

C10H13N4O7PS (364.0243)


6-Thioinosine-5-monophosphate is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia)

   

beta-Alanyl-L-lysine

(2S)-6-amino-2-[(3-amino-1-hydroxypropylidene)amino]hexanoic acid

C9H19N3O3 (217.1426)


This compound belongs to the family of Hybrid Peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta). KEIO_ID A127

   

Boc-Asn

4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid

C9H16N2O5 (232.1059)


KEIO_ID B023

   

1,5-Diphenylcarbazide

1,5-Diphenylcarbohydrazide

C13H14N4O (242.1168)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents KEIO_ID D166; [MS2] KO009100 KEIO_ID D166

   

Proteinase inhibitor E 64

3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-(2S,3S)-oxiranecarboxylic acid

C15H27N5O5 (357.2012)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents KEIO_ID E015; [MS2] KO008950 KEIO_ID E015

   

4-Fluorobenzoic acid

4-Fluorobenzoic acid, copper (+2) salt dihydrate

C7H5FO2 (140.0274)


KEIO_ID F023

   

3-Fluorobenzoate

3-FLUOROBENZOIC ACID

C7H5FO2 (140.0274)


KEIO_ID F032

   

threo-b-methylaspartate

DL-threo-beta-Methylaspartic acid

C5H9NO4 (147.0532)


Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M009

   

3-Methylguanine

7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one (9ci)

C6H7N5O (165.0651)


3-Methylguanine is a methylated purine base. Methylated purine bases are known to be present in normal urine and to change under pathological conditions, in particular in the development of leukemia, tumors and immunodeficiency, by the altered turnover of nucleic acids typical of these diseases. (PMID 9069642) [HMDB] 3-Methylguanine is a methylated purine base. Methylated purine bases are known to be present in normal urine and to change under pathological conditions, in particular in the development of leukemia, tumors and immunodeficiency, by the altered turnover of nucleic acids typical of these diseases. (PMID 9069642). KEIO_ID M042

   

Tartronate (hydroxymalonate)

Propanedioic acid, hydroxy- (9ci)

C3H4O5 (120.0059)


Hydroxypropanedioic acid is found in potato. Tartronic acid or 2-hydroxymalonic acid is a dicarboxylic acid with the structural formula of HOOCCH(OH)COOH. (Wikipedia). Hydroxypropanedioic acid has been identified in the human placenta (PMID: 32033212). Tartronic acid or 2-hydroxymalonic acid is a dicarboxylic acid with the structural formula of HOOCCH(OH)COOH. Hydroxypropanedioic acid is found in potato. KEIO_ID T050

   

Gibberellin A44

(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

C20H26O5 (346.178)


Gibberellin A44 (GA44) belongs to the class of organic compounds known as C19-gibberellin 6-carboxylic acids. These are C19-gibberellins with a carboxyl group at the 6-position. Gibberellin A44 is found in apple, Pisum sativum (pea), Spinacea oleracea (spinach), Triticum aestivum (wheat), Vicia faba, and other plants. Found in Pisum sativum (pea), Spinacea oleracea (spinach), Triticum aestivum (wheat), Vicia faba and other plants

   

Hexylamine

Hexylamine hydrochloride

C6H15N (101.1204)


Hexylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") Acquisition and generation of the data is financially supported in part by CREST/JST. It is used as a food additive .

   

Pelargonidin 3-glucoside

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

[C21H21O10]+ (433.1135)


Acquisition and generation of the data is financially supported in part by CREST/JST.

   

O-acetylhomoserine

O-Acetyl-L-homoserine hydrochloride

C6H11NO4 (161.0688)


Acetylhomoserine is found in pulses. Acetylhomoserine is found in Pisum sativum (peas) Acquisition and generation of the data is financially supported in part by CREST/JST. Found in green tissues of pea (Pisum sativum)

   

2-Oxovaleric acid

2-Ketopentanoic acid, sodium salt

C5H8O3 (116.0473)


2-Oxovaleric acid is an alpha-ketoacid is a metabolite usually found in human biofluids. Ketoacids have been known to play an important part in the metabolism of valine, leucine, isoleucine. 2-Oxovaleric acid presence has been determined in human blood serum and urine in numerous scientific documents, although its origin remains unclear. (PMID: 11482739, 9869358, 3235498). Acquisition and generation of the data is financially supported in part by CREST/JST. Isolated from Trigonella caerulea (sweet trefoil) 2-Oxovaleric acid is a keto acid that is found in human blood.

   

Sinapoyl malate

(E)-2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)succinic acid

C15H16O9 (340.0794)


Annotation level-2 Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Paeonilactone B

(3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

C10H12O4 (196.0736)


   

Xenognosin B

7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

C16H12O5 (284.0685)


Isolated from Trifolium repens (white clover). 2-Hydroxyformononetin is found in many foods, some of which are daikon radish, chervil, pummelo, and turmeric. Xenognosin B is found in green vegetables. Xenognosin B is isolated from Trifolium repens (white clover

   

Multinoside A

3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

C27H30O16 (610.1534)


Multinoside A, also known as quercetin 3-(4-glucosylrhamnoside), is a member of the class of compounds known as flavonoid-3-O-glycosides. Flavonoid-3-O-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Multinoside A is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Multinoside A can be found in fruits such as peach (Prunus persica), which makes multinoside A a potential biomarker for the consumption of these food products. Isolated from Prunus persica. Quercetin 3-(4-glucosylrhamnoside) is found in fruits and peach.

   

(S)-N-Methylcoclaurine

(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol

C18H21NO3 (299.1521)


This compound belongs to the family of Benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

   

6-Aminopenicillanic acid

(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H12N2O3S (216.0569)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams 6-Aminopenicillanic acid is a metabolite of penicillin v; penicillin g.

   

Rabelomycin

3,6,8-Trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C19H14O6 (338.079)


   

Sulochrin

Sulochrin

C17H16O7 (332.0896)


A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid.

   

4-Aminoisoxazolidin-3-one

(+-)-4-amino-3-isoxazolidinone

C3H6N2O2 (102.0429)


4-amino-1,2-oxazolidin-3-one is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.

   

Germine

Germine

C27H43NO8 (509.2989)


D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids Origin: Plant; SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

   

Roridin A

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

C29H40O9 (532.2672)


CONFIDENCE isolated standard D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

Aminoundecanoic acid

11-amino-undecanoic acid

C11H23NO2 (201.1729)


11-Aminoundecanoic acid is an organic compound with the formula H2N(CH2)10CO2H. This white solid is classified as an amine and a fatty acid. 11-Aminoundecanoic acid is a precursor to Nylon-11.[1] As practiced by Arkema, 11-aminoundecanoic acid is prepared industrially from undecylenic acid, which is derived from castor oil.[2] The synthesis proceeds in four separate reactions: 1. Transesterification of castor oil to methyl ricinoleate: Crude castor oil consists of about 80\\% triglycerides, from the ricinoleic acid, itself representing about 90\\% of the oil.[3] It is quantitatively transesterified with methanol to methyl ricinoleate (the methyl ester of ricinoleic acid) in the presence of the basic sodium methoxide at 80 °C within 1 h reaction time in a stirred reactor. At the end of the reaction, the resulting glycerol separates and the liquid methyl ester is washed with water to remove residual glycerol. 2. Pyrolysis of methylricinoleate to heptanal and methyl undecenoate: Methylricinoleate is evaporated at 250 °C, mixed with hot steam (600 °C) in a 1:1 ratio and decomposed in a cracking furnace at 400 - 575 °C at a retention time of about 10 seconds into its cleavage products heptanal and methyl undecenoate. The cleavage of the aliphatic chain occurs in this variant of the steam cracking selectively between the hydroxymethylene and the allyl-methylene group. Besides heptanal and methyl undecenoate, a mixture of methyl esters of saturated and unsaturated C18-carboxylic acids is obtained. This mixture is known under the trade name Esterol and is used as a lubricant additive. 3. Hydrolysis of methyl undecenoate to 10-undecenoic acid The hydrolysis of the methyl ester with sodium hydroxide proceeds at 25 °C within 30 min with quantitative yield. After acidification with hydrochloric acid, solid 10-undecenoic acid (undecylenic acid) is obtained. 4. Hydrobromination of 10-undecenoic acid to 11-bromoundecanoic acid The undecenoic acid is dissolved in toluene and, in the presence of the radical initiator benzoyl peroxide (BPO), gaseous hydrogen bromide is added, in contrary to the Markovnikov rule ("anti-Markovnikov"). When cooled to 0 °C, the fast and highly exothermic reaction produces 11-bromoundecanoic acid in 95\\% yield - the Markovnikov product 10-bromoundecanoic acid is produced in small quantities as a by-product. Toluene and unreacted hydrogen bromide are extracted under reduced pressure and reused. 5. Bromine exchange of 11-bromoundecanoic acid to 11-aminoundecanoic acid 11-Bromodecanoic acid is mixed at 30 °C with a large excess of 40\\% aqueous ammonia solution. When the reaction is complete, water is added and the mixture is heated to 100 °C to remove the excess ammonia. The acid can be recrystallized from water. For further purification, the hydrochloride of 11-aminoundecanoic acid, which is available by acidification with hydrochloric acid, can be recrystallized from a methanol/ethyl acetate mixture. Aminoundecanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2432-99-7 (retrieved 2024-07-01) (CAS RN: 2432-99-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1006

   

Lutein 5,6-epoxide

(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H56O3 (584.4229)


Lutein; 5,6-Epoxide is found in common grape. Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids). Isolated from a variety of higher plants and from algae. Taraxanthin was a mixture with lutein epoxide as the main component. [CCD]. Lutein 5,6-epoxide is found in many foods, some of which are rice, swamp cabbage, garden tomato (variety), and common grape.

   

Tetrahydrospirilloxanthin

3,4,3,4-Tetrahydrospirilloxanthin

C42H64O2 (600.4906)


   

3-Methylcrotonyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C26H42N7O17P3S (849.1571)


3-Methylcrotonyl-CoA, also known as beta-methylcrotonyl-coenzyme A or dimethylacryloyl-CoA, belongs to the class of organic compounds known as acyl-CoAs. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, 3-methylcrotonyl-CoA is considered to be a fatty ester lipid molecule. 3-Methylcrotonyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methylcrotonyl-CoA is an essential metabolite for leucine metabolism, is a substrate of 3-methylcrotonyl-CoA carboxylase (EC 6.4.1.4), and is a biotin-dependent mitochondrial enzyme in the catabolism of leucine (OMIM: 609010). 3-Methylcrotonyl-CoA is an essential metabolite for leucine metabolism, a substrate of 3-methylcrotonyl-CoA carboxylase (EC 6.4.1.4), a biotin-dependent mitochondrial enzyme in the catabolism of leucine. (OMIM 609010) [HMDB]. 3-Methylcrotonyl-CoA is found in many foods, some of which are summer savory, lupine, blackcurrant, and soft-necked garlic.

   

3-Methyl-2-butenal

β,β-Dimethylacrylic aldehyde

C5H8O (84.0575)


3-Methyl-2-butenal, also known as senecialdehyde or 3,3-dimethylacrolein, belongs to the class of organic compounds known as enals. These are alpha,beta-unsaturated aldehydes of the general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 3-methyl-2-butenal has been detected, but not quantified, in several different foods, such as common oregano, beechnuts, oval-leaf huckleberries, tea leaf willows, and red rice. This could make 3-methyl-2-butenal a potential biomarker for the consumption of these foods. 3-Methyl-2-butenal is a derivative of acrolein that is an alpha, beta-unsaturated carbonyl metabolite. It can be formed endogenously during lipid peroxidation or after oxidative stress, and is considered to play an important role in human carcinogenesis. The endogenously formed acroleins are a constant source of DNA damage, can lead to mutation, and can also induce tumours in humans (PMID:8319634). 3-Methyl-2-butenal, which is an unsaturated aldehyde bearing substitution at the alkene terminus, is a poor inactivator of the enzymes protein tyrosine phosphatases (PTPs). The inactivation of PTPs can yield profound biological consequences arising from the disruption of cellular signalling pathways (PMID:17655273). Present in blackberry, grape brandy, cocoa, currants, baked potato, tea, costmary and white bread. Flavouring ingredient

   

Dihydro-5-pentyl-2(3H)-furanone

(±)-Dihydro-5-pentyl-2(3H)-furanone

C9H16O2 (156.115)


Dihydro-5-pentyl-2(3H)-furanone is found in alcoholic beverages. Dihydro-5-pentyl-2(3H)-furanone is present in blackcurrant buds and berries, melon, papaya, pineapple, peaches, apricot, wheat bread, crispbread, wines, black tea and other foodstuffs. Dihydro-5-pentyl-2(3H)-furanone is a flavouring agent Flavouring ingredient. It is used in coconut flavours.

   

Dihydroxyindole

2,3-Dihydroxyindole

C8H7NO2 (149.0477)


   

2-INDANONE

2-INDANONE

C9H8O (132.0575)


   

(S)-Ureidoglycolic acid

(S)-[(Aminocarbonyl)amino]hydroxy-acetic acid

C3H6N2O4 (134.0328)


(S)-Ureidoglycolic acid is a substrate of enzyme ureidoglycolate dehydrogenase [EC 1.1.1.154] in purine metabolism pathway (KEGG). [HMDB] (S)-Ureidoglycolic acid is a substrate of enzyme ureidoglycolate dehydrogenase [EC 1.1.1.154] in purine metabolism pathway (KEGG).

   

Macrocin

2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C45H75NO17 (901.5035)


A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007933 - Leucomycins

   

Formyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(formylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

C22H36N7O17P3S (795.1101)


Formyl-CoA is formed during the alpha-oxidation process in liver peroxisomes, as a result of the alpha-oxidation of 3-methyl-substituted fatty acids. The amount of formyl-CoA formed constitutes 2 - 5\\% of the total formate. The formyl-CoA formed is not due to activation of formate - until now presumed to be the primary end-product of alpha-oxidation - but is rather than formate the end-product of alpha-oxidation. The cleavage of 2-hydroxy-3-methylhexadecanoyl-CoA to 2-methylpentadecanal and formate (formyl-CoA) is probably due to the presence of a specific lyase. (PMID: 9276483, 9166898) [HMDB]. Formyl-CoA is found in many foods, some of which are roman camomile, java plum, sweet marjoram, and new zealand spinach. Formyl-CoA is formed during the alpha-oxidation process in liver peroxisomes, as a result of the alpha-oxidation of 3-methyl-substituted fatty acids. The amount of formyl-CoA formed constitutes 2 - 5\\% of the total formate. The formyl-CoA formed is not due to activation of formate - until now presumed to be the primary end-product of alpha-oxidation - but is rather than formate the end-product of alpha-oxidation. The cleavage of 2-hydroxy-3-methylhexadecanoyl-CoA to 2-methylpentadecanal and formate (formyl-CoA) is probably due to the presence of a specific lyase. (PMID: 9276483, 9166898).

   

Dihydroxyfumaric acid

2-Butenedioic acid,2,3-dihydroxy-, (2E)-

C4H4O6 (148.0008)


Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate. [HMDB] Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate.

   

3-deoxy-D-manno-octulosonate

(4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

C8H14O8 (238.0689)


3-deoxy-d-manno-octulosonate, also known as kdo or 2-dehydro-3-deoxy-D-octonate, belongs to sugar acids and derivatives class of compounds. Those are compounds containing a saccharide unit which bears a carboxylic acid group. 3-deoxy-d-manno-octulosonate is soluble (in water) and a moderately acidic compound (based on its pKa). 3-deoxy-d-manno-octulosonate can be found in a number of food items such as peppermint, okra, horseradish tree, and hazelnut, which makes 3-deoxy-d-manno-octulosonate a potential biomarker for the consumption of these food products. 3-deoxy-d-manno-octulosonate may be a unique E.coli metabolite.

   

GDP-4-Dehydro-6-deoxy-D-mannose

[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

C16H23N5O15P2 (587.0666)


GDP-4-Dehydro-6-deoxy-D-mannose is an intermediate in the fucosylation of mammalian cells. The functional significance of these fucosylated glycans is unclear, although there is evidence that the sialyl Lex determinant participaates in leukocyte adhesion and trafficking processes. GDP-4-Dehydro-6-deoxy-D-mannose is generated by GDP-D-mannose-4,6-dehydratase (GMD). This compound is then converted by the FX protein (GDP-4-keto-6-D-deoxymannose epimerase/GDP-4-keto-6-L-galactose reductase) to GDP-L-fucose. (PMID: 11698403) [HMDB]. GDP-4-Dehydro-6-deoxy-D-mannose is found in many foods, some of which are bayberry, cherimoya, greenthread tea, and pulses. GDP-4-Dehydro-6-deoxy-D-mannose is an intermediate in the fucosylation of mammalian cells. The functional significance of these fucosylated glycans is unclear, although there is evidence that the sialyl Lex determinant participaates in leukocyte adhesion and trafficking processes. GDP-4-Dehydro-6-deoxy-D-mannose is generated by GDP-D-mannose-4,6-dehydratase (GMD). This compound is then converted by the FX protein (GDP-4-keto-6-D-deoxymannose epimerase/GDP-4-keto-6-L-galactose reductase) to GDP-L-fucose. (PMID: 11698403). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

all-trans-Hexaprenyl diphosphate

[({[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C30H52O7P2 (586.3188)


all-trans-Hexaprenyl diphosphate is the final product of the hexaprenyl diphosphate biosynthesis pathway. In this pathway, multiple units of isopentenyl diphosphate (IPP) undergo a series of polymerizations to form various polyisoprenoids. There are two different pathways for the biosynthesis of IPP. Bacteria that possess ubiquinone generally use the methylerythritol phosphate pathway (MEP), while the eukaryotic microorganisms use the mevalonate pathway. However, exceptions exist. For example, some eukaryotic microbes, like the green algae and the malarial parasite Plasmodium falciparum, appear to utilize the MEP pathway, and some bacteria utilize the mevalonate pathway (Eisenreich01, Eisenreich04). In Saccharomyces cerevisiae S288C, the initial addition of two isoprenyl units to form (E, E)-farnesyl diphosphate is catalyzed by geranyltransferase / dimethylallyltransferase, encoded by FPP1. An additional unit is added by farnesyltranstransferase (encoded by BTS1), resulting in the formation of all-trans-geranyl-geranyl diphosphate. The last enzyme in this pathway is hexaprenyl diphosphate synthase (encoded by COQ1), which adds additional isoprenoid units to a maximal length unique to the organism. In the case of Saccharomyces cerevisiae S288C, it is 6 units. Polyprenyl diphosphate synthase enzymes, such as hexaprenyl diphosphate synthase, are responsible for determining the final length of the tail. When yeast COQ1 mutants are complemented with homologs from other organisms, ubiquinone biosynthesis is restored, but the tail length of the quinone depends on the source of the enzyme. All-trans-hexaprenyl diphosphate is the final product of hexaprenyl diphosphate biosynthesis pathway.In this pathway multiple units of isopentenyl diphosphate (IPP) undergo a series of polymerizations to form various polyisoprenoids.

   

Glycinol

8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

C15H12O5 (272.0685)


Constituent of soybean seedlings (Glycine max) and kudzu (Pueraria thunbergiana). Glycinol is found in many foods, some of which are scarlet bean, soy bean, gram bean, and pulses. Glycinol is found in gram bean. Glycinol is a constituent of soybean seedlings (Glycine max) and kudzu (Pueraria thunbergiana).

   

Uridine 3'-monophosphate

{[(2R,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

C9H13N2O9P (324.0359)


Uridine 3-monophosphate (3-UMP) belongs to the class of compounds called pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Uridine 3-monophosphate has been identified in the human placenta (PMID: 32033212). COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Tyr-OEt

Ethyl 2-amino-3-(4-hydroxyphenyl)propanoate

C11H15NO3 (209.1052)


   

L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol

(+)-(3R)-Hydroxymethylbutane-1,2,3,4-tetrol

C5H12O5 (152.0685)


L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is found in caraway. L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is a constituent of the fruit of Foeniculum vulgare (fennel). Constituent of the fruit of Foeniculum vulgare (fennel). L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is found in caraway and herbs and spices.

   

Tauropine

2-(2-sulfoethylamino)propanoic acid

C5H11NO5S (197.0358)


A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen.

   

globomycin

globomycin

C32H57N5O9 (655.4156)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

   

Discadenine

3-(3-Amino-3-carboxypropyl)-N6-(δ2-isopentenyl)-adenine

C14H20N6O2 (304.1648)


A 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position.

   

Aspulvinone E

(5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-2(5H)-furanone

C17H12O5 (296.0685)


A 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity.

   

Raucaffricin

Vomilenine beta-D-glucopyranoside

C27H32N2O8 (512.2159)


   

beta-Alanopine

N-(D-1-Carboxyethyl)-beta-alanine

C6H11NO4 (161.0688)


   

cis-Sabinol

(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol

C10H16O (152.1201)


(+)-cis-Sabinol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-cis-sabinol is an isoprenoid lipid molecule. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-eritritol-phosphate (MEP) pathway in the plastids (PMID: 23746261). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. (+)-cis-Sabinol is very hydrophobic, practically insoluble in water, and relatively neutral. Artemisia annuaand (https://doi.org/10.1007/s11418-006-0112-9) and in herbal plant Dendranthema indicum (PMID: 29510531). (+)-cis-sabinol, also known as sabinol or sabinol, (1alpha,3alpha,5alpha)-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-cis-sabinol is considered to be an isoprenoid lipid molecule (+)-cis-sabinol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-cis-sabinol can be found in peppermint, which makes (+)-cis-sabinol a potential biomarker for the consumption of this food product.

   

3-Oxopentanoic acid

3-oxo-pentanoic acid

C5H8O3 (116.0473)


   

4-Flavanol

(2S)-Flavan-4-ol

C15H14O2 (226.0994)


   

Sucrose 6-phosphate

sucrose 6F-phosphate

C12H23O14P (422.0825)


   

Benzyl thiocyanate

Thiocyanic acid, phenylmethyl ester

C8H7NS (149.0299)


Benzyl thiocyanate is found in brassicas. Benzyl thiocyanate is isolated from Lepidium sativum (garden cress) as a benzyl glucosinolate (see Benzyl glucosinolate LBB34-N) degradation produce Isolated from Lepidium sativum (garden cress) as a benzyl glucosinolate (see Benzyl glucosinolate LBB34-N) degradation production Benzyl thiocyanate is found in garden cress and brassicas.

   

Dimethyl telluride

Dimethyl telluride

C2H6Te (159.9532)


An organotellurium compound in which the tellurium atom is covalently bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds.

   

5-Hydroxypentanoic acid

delta-Hydroxypentanoic acid

C5H10O3 (118.063)


5-Hydroxypentanoic acid belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 5-Hydroxypentanoic acid has been found to be a microbial metabolite (PMID: 20615997).

   

Isovaleryl-CoA

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

C26H44N7O17P3S (851.1727)


Isovaleryl-CoA is an intermediate metabolite in the catabolic pathway of leucine. The accumulation of derivatives of isovaleryl-CoA occurs in patients affected with isovaleric acidemia (IVA, OMIM 243500) an autosomal recessive inborn error of leucine metabolism caused by a deficiency of the mitochondrial enzyme isovaleryl-CoA dehydrogenase (IVD, EC 1.3.99.10, a flavoenzyme that catalyzes the conversion of isovaleryl-CoA to 3-methylcrotonyl-CoA). IVA was the first organic acidemia recognized in humans and can cause significant morbidity and mortality. Early diagnosis and treatment with a protein restricted diet and supplementation with carnitine and glycine are effective in promoting normal development in severely affected individuals. Both intra- and interfamilial variability have been recognized. Initially, two phenotypes with either an acute neonatal or a chronic intermittent presentation were described. More recently, a third group of individuals with mild biochemical abnormalities who can be asymptomatic have been identified through newborn screening of blood spots by tandem mass spectrometry. The majority of patients with IVA today are diagnosed pre-symptomatically through newborn screening by use of MS/MS which reveals elevations of the marker metabolite C5 acylcarnitine in dried blood spots. C5 acylcarnitine represents a mixture of isomers (isovalerylcarnitine, 2-methylbutyrylcarnitine, and pivaloylcarnitine). (PMID: 16602101, Am J Med Genet C Semin Med Genet. 2006 May 15;142(2):95-103.) [HMDB]. Isovaleryl-CoA is found in many foods, some of which are purple laver, alaska wild rhubarb, macadamia nut (m. tetraphylla), and green zucchini. Isovaleryl-CoA is an intermediate metabolite in the catabolic pathway of leucine. The accumulation of derivatives of isovaleryl-CoA occurs in patients affected with isovaleric acidemia (IVA, OMIM: 243500), an autosomal recessive inborn error of leucine metabolism caused by a deficiency of the mitochondrial enzyme isovaleryl-CoA dehydrogenase (IVD, EC 1.3.99.10), a flavoenzyme that catalyzes the conversion of isovaleryl-CoA into 3-methylcrotonyl-CoA. IVA was the first organic acidemia recognized in humans and can cause significant morbidity and mortality. Early diagnosis and treatment with a protein-restricted diet and supplementation with carnitine and glycine are effective in promoting normal development in severely affected individuals. Both intra- and interfamilial variability have been recognized. Initially, two phenotypes with either an acute neonatal or a chronic intermittent presentation were described. More recently, a third group of individuals with mild biochemical abnormalities who can be asymptomatic have been identified through newborn screening of blood spots by tandem mass spectrometry. The majority of patients with IVA today are diagnosed pre-symptomatically through newborn screening by use of MS/MS which reveals elevations of the marker metabolite C5 acylcarnitine in dried blood spots. C5 Acylcarnitine represents a mixture of isomers (isovalerylcarnitine, 2-methylbutyrylcarnitine, and pivaloylcarnitine) (PMID: 16602101).

   

2-hydroxyphytanic acid

(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

C20H40O3 (328.2977)


A methylated long-chain hyroxy fatty acid formed during alpha-oxidation of phytanic acid by liver mitochondria and peroxisomes, but it is detected in tissues only in patients with peroxisomal disorders.

   

N-Hydroxy-L-tyrosine

(2S)-2-(hydroxyamino)-3-(4-Hydroxyphenyl)propanoic acid

C9H11NO4 (197.0688)


Biosynthetic intermediate of dhurrin in Sorghum bicolor (sorghum). N-Hydroxy-L-tyrosine is found in many foods, some of which are allspice, asparagus, lemon thyme, and sparkleberry. N-Hydroxy-L-tyrosine is found in cereals and cereal products. Biosynthetic intermediate of dhurrin in Sorghum bicolor (sorghum).

   

Diisopropylphosphate

Phosphoric acid, bis(1-methylethyl) ester

C6H15O4P (182.0708)


   

4-Hydroxypheoxyacetate

4-Hydroxyphenoxyacetic acid

C8H8O4 (168.0423)


   

Phosphatidyl glycerol

Glycerophosphoglycerol

C6H15O8P (246.0505)


   

8Z,11Z,14Z-eicosatrienoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C41H68N7O17P3S (1055.3605)


8Z,11Z,14Z-eicosatrienoyl-CoA participates in the biosynthesis of unsaturated fatty acids. 8Z,11Z,14Z-eicosatrienoyl-CoA is converted from (8Z,11Z,14Z)-Icosatrienoic acid via palmitoyl-CoA hydrolase [EC:3.1.2.2].

Unsaturated fatty acids are of similar form, except that one or more alkenyl functional groups exist along the chain, with each alkene substituting a single-bonded "-CH2-CH2-" part of the chain with a double-bonded "-CH=CH-" portion (that is, a carbon double-bonded to another carbon). The differences in geometry between the various types of unsaturated fatty acids, as well as between saturated and unsaturated fatty acids, play an important role in biological processes, and in the construction of biological structures (such as cell membranes). (Wikipedia)

.

8Z,11Z,14Z-eicosatrienoyl-CoA participates in the biosynthesis of unsaturated fatty acids. 8Z,11Z,14Z-eicosatrienoyl-CoA is converted from (8Z,11Z,14Z)-Icosatrienoic acid via palmitoyl-CoA hydrolase [EC:3.1.2.2].

   

D-Erythrulose 4-phosphate

D-Erythrulose 4-phosphate

C4H9O7P (200.0086)


A ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4.

   

Strombine

2,2-(Methylazanediyl)diacetic acid

C5H9NO4 (147.0532)


   

Glycineamideribotide

{[(2R,3S,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

C7H15N2O8P (286.0566)


Glycinamidoribotide conversion to N-formylglycinamide ribonucleotide is the third reaction of the de novo purine biosynthesis, a reaction catalyzed by the enzyme Glycinamide ribonucleotide transformylase (EC 2.1.2.2), with concomitant conversion of 10-formyltetrahydrofolate to tetrahydrofolate. (PMID: 9143358). Glycineamideribotide formation is stimulated by Luteinizing hormone (LH) and Chorionic gonadotropin (HCG) via activation of Glc-6-P-dehydrogenase (EC 1.1.1.49). (PMID: 4366083) [HMDB] Glycinamidoribotide conversion to N-formylglycinamide ribonucleotide is the third reaction of the de novo purine biosynthesis, a reaction catalyzed by the enzyme Glycinamide ribonucleotide transformylase (EC 2.1.2.2), with concomitant conversion of 10-formyltetrahydrofolate to tetrahydrofolate. (PMID: 9143358). Glycineamideribotide formation is stimulated by Luteinizing hormone (LH) and Chorionic gonadotropin (HCG) via activation of Glc-6-P-dehydrogenase (EC 1.1.1.49). (PMID: 4366083).

   

nonaprenyl-4-hydroxybenzoate

3-Nonaprenyl-4-hydroxybenzoic acid

C52H78O3 (750.5951)


   

SCHEMBL534447

Isobutyraldoxime O-methyl ether

C5H11NO (101.0841)


   

7-Methylguanosine 5'-phosphate

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-hydroxy-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium

C11H17N5O8P+ (378.0815)


7-methylguanosine 5-phosphate is part of the RNA degradation pathway. It is a substrate for: m7GpppX diphosphatase, and m7GpppX diphosphatase.

   

6-Lactoyltetrahydropterin

2-amino-6-(2-hydroxypropanoyl)-3,4,5,6,7,8-hexahydropteridin-4-one

C9H13N5O3 (239.1018)


6-Lactoyltetrahydropterin is a putative intermediate in the de novo synthesis of tetrahydrobiopterin (BH4) pathway, in a reaction involving the enzyme sepiapterin reductase (E.C. 1.1.1.153) in human liver. In brain, an enzyme distinct from sepiapterin reductase catalyzes the TPNH-dependent reduction of 6-pyruvoyl-tetrahydropterin to 6-lactoyl-tetrahydropterin. (PMID: 4004850). In brain, the expression of other enzymes involved in BH4 biosynthesis includes aldose reductase, carbonyl reductase, GTP-cyclohydrolase I, and 6-pyruvoyltetrahydrobiopterin. Sepiapterin reductase expression is increased in Parkinsons disease brain tissue. (PMID: 17270157). 6-Lactoyltetrahydropterin is a putative intermediate in the de novo synthesis of tetrahydrobiopterin (BH4) pathway, in a reaction involving the enzyme sepiapterin reductase (E.C. 1.1.1.153) in human liver. In brain, an enzyme distinct from sepiapterin reductase catalyzes the TPNH-dependent reduction of 6-pyruvoyl-tetrahydropterin to 6-lactoyl-tetrahydropterin. (PMID: 4004850)

   

1,8-diazacyclotetradecane-2,9-dione

1,8-diazacyclotetradecane-2,9-dione

C12H22N2O2 (226.1681)


   

boc-dl-leucine

N(alpha)-t-Butoxycarbonyl-L-leucine

C11H21NO4 (231.1471)


   

4-Oxalomesaconate

(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate; 4-Oxalomesaconate; 4-Oxalmesaconic acid

C7H6O7 (202.0114)


   

(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate

[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphonic acid

C6H10N3O4P (219.0409)


   

UDP-N-acetylglucosamine enolpyruvate

UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine

C20H29N3O19P2 (677.087)


   

Debromoaplysiatoxin

Aplysiatoxin, 17-debromo-

C32H48O10 (592.3247)


A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D002273 - Carcinogens

   

(S)-3-Hydroxy-N-methylcoclaurine

4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol

C18H21NO4 (315.1471)


(S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline. [HMDB] (S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline.

   

(S)-Hydroxydecanoyl-CoA

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C31H54N7O18P3S (937.2459)


(s)-hydroxydecanoyl-coa, also known as S-(3-hydroxydecanoate) CoA or 3S-hydroxy-decanoyl-CoA is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-hydroxydecanoic acid thioester of coenzyme A. (s)-hydroxydecanoyl-coa is an acyl-CoA with 10 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoAs are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. (s)-hydroxydecanoyl-coa is therefore classified as a medium chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. (s)-hydroxydecanoyl-coa, being a medium chain acyl-CoA is a substrate for medium chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, (S)-Hydroxydecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of (S)-Hydroxydecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts (S)-Hydroxydecanoyl-CoA into 3-Hydroxydecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-Hydroxydecanoylcarnitine is converted back to (S)-Hydroxydecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of (S)-Hydroxydecanoyl-CoA occurs in four steps. First, since (S)-Hydroxydecanoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of (S)-Hydroxydecanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bo... (S)-Hydroxydecanoyl-CoA has a role in the synthesis and oxidation of fatty acids. It is involved in fatty acid elongation in mitochondria. In this pathway 3-Oxodecanoyl-CoA is acted upon by two enzymes, 3-hydroxyacyl-CoA dehydrogenase and long-chain-3-hydroxyacyl-CoA dehydrogenase to produce (S)-Hydroxydecanoyl-CoA. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. It assists in transferring fatty acids from the cytoplasm to mitochondria. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group it is usually referred to as CoASH or HSCoA. [HMDB]

   

3-Oxodecanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C31H52N7O18P3S (935.2302)


3-oxodecanoyl-coa, also known as 3-ketodecanoyl-CoA is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-oxodecanoic acid thioester of coenzyme A. 3-oxodecanoyl-coa is an acyl-CoA with 10 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoAs are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. 3-oxodecanoyl-coa is therefore classified as a medium chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. 3-oxodecanoyl-coa, being a medium chain acyl-CoA is a substrate for medium chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, 3-Oxodecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 3-Oxodecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 3-Oxodecanoyl-CoA into 3-oxodecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-oxodecanoylcarnitine is converted back to 3-Oxodecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 3-Oxodecanoyl-CoA occurs in four steps. First, since 3-Oxodecanoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 3-Oxodecanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is ... 3-Oxodecanoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acetyl-Coenzyme A acetyltransferase 1 and 2 [EC:2.3.1.16-2.3.1.9]; 3-Oxodecanoyl-CoA is an intermediate in fatty acid elongation in mitochondria, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]. (KEGG) [HMDB]. 3-Oxodecanoyl-CoA is found in many foods, some of which are chinese cabbage, calabash, safflower, and sunburst squash (pattypan squash).

   

3-Oxohexanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C27H44N7O18P3S (879.1676)


3-Oxohexanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. 3-Oxohexanoyl-CoA is the 3rd to last step in the synthesis of Hexanoyl-CoA and is converted from Butanoyl-CoA via the enzyme acetyl-CoA acyltransferase 2 (EC 2.3.1.16). It is then converted to (S)-Hydroxyhexanoyl-CoA via the 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35). [HMDB]. 3-Oxohexanoyl-CoA is found in many foods, some of which are soy bean, cloudberry, other bread, and lemon thyme. 3-Oxohexanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. 3-Oxohexanoyl-CoA is the 3rd to last step in the synthesis of Hexanoyl-CoA and is converted from Butanoyl-CoA via the enzyme acetyl-CoA acyltransferase 2 (EC 2.3.1.16). It is then converted to (S)-Hydroxyhexanoyl-CoA via the 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35).

   

19-Oxotestosterone

(1S,2S,10S,11S,14S,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

C19H26O3 (302.1882)


19-oxotestosterone, also known as 19-aldehyde-testosterone, belongs to androgens and derivatives class of compounds. Those are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 19-oxotestosterone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 19-oxotestosterone can be found in a number of food items such as tree fern, italian sweet red pepper, anise, and atlantic herring, which makes 19-oxotestosterone a potential biomarker for the consumption of these food products. 19-oxotestosterone can be found primarily throughout most human tissues. In humans, 19-oxotestosterone is involved in the androgen and estrogen metabolism. 19-oxotestosterone is also involved in a couple of metabolic disorders, which include 17-beta hydroxysteroid dehydrogenase III deficiency and aromatase deficiency. 19-Oxotestosterone is catalyzed by Aromatase (EC 1.14.14.1),also called estrogen synthetase (a cytochrome P450 enzyme which catalyzes the formation of aromatic C18 estrogens from C19 androgens; it is symbolized CYP19) into oestrogens via sequential oxidations at the 19-methyl group. Biosynthesis of estrogens from C19 steroids is catalyzed by aromatase and its tissue-specific expression is determined at least in part by alternative use of tissue-specific promoters, which give rise to transcripts with unique 5-prime noncoding termini.(OMIM 107910).

   

Ergosta-5,7,22,24(28)-tetraen-3beta-ol

(3S,10R,13R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H42O (394.3235)


A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24.

   

(KDO)2-lipid IVA

alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (E. coli)

C84H154N2O37P2 (1844.9705)


Lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues.

   

Macarpine

Macarpine

C22H18NO6+ (392.1134)


A benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents.

   

1-Deoxy-D-xylulose

(2S,3S,4R)-2-(hydroxymethyl)oxolane-3,4-diol

C5H10O4 (134.0579)


1-Deoxy-D-xylulose is a product of the splitting up of Pyridoxine (an intermediate in Vitamin B6 metabolism) into two components (the other one being 4-Hydroxy-L-threonine). (KEGG) [HMDB] 1-Deoxy-D-xylulose is a product of the splitting up of Pyridoxine (an intermediate in Vitamin B6 metabolism) into two components (the other one being 4-Hydroxy-L-threonine). (KEGG).

   

Metanilic acid

3-Aminobenzenesulfonic acid

C6H7NO3S (173.0147)


   

Hydroxymethylphosphonate

(Hydroxymethyl)phosphonic acid

CH5O4P (111.9925)


   

Erythromycin

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C36H65NO13 (719.4456)


D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D005765 - Gastrointestinal Agents

   

Ddms

1-Chloro-2,2-bis(4-chlorophenyl)ethane

C14H11Cl3 (283.9926)


   

N2-(Carboxyethyl)-L-arginine

N2-(2-Carboxyethyl)-L-arginine

C9H18N4O4 (246.1328)


   

Clavaldehyde

7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H7NO5 (197.0324)


An organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde.

   

Cyclopentolate

2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester

C17H25NO3 (291.1834)


Cyclopentolate is only found in individuals that have used or taken this drug. It is a parasympatholytic anticholinergic used solely to obtain mydriasis or cycloplegia. [PubChem]By blocking muscarinic receptors, cyclopentolate produces dilatation of the pupil (mydriasis) and prevents the eye from accommodating for near vision (cycloplegia). S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics C78283 - Agent Affecting Organs of Special Senses > C29706 - Mydriatic Agent

   

OCTAMETHYLTRISILOXANE

OCTAMETHYLTRISILOXANE

C8H24O2Si3 (236.1084)


P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D001697 - Biomedical and Dental Materials

   

1,2-Epoxy-p-menth-8-ene

1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane, 9ci

C10H16O (152.1201)


1,2-epoxy-p-menth-8-ene, also known as limonene-1,2-epoxide or 1,2-epoxylimonene, is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 1,2-epoxy-p-menth-8-ene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-epoxy-p-menth-8-ene is a green tasting compound found in lemon and wild celery, which makes 1,2-epoxy-p-menth-8-ene a potential biomarker for the consumption of these food products. 1,2-Epoxy-p-menth-8-ene is found in citrus. 1,2-Epoxy-p-menth-8-ene is isolated from oil of Cymbopogon species, orange (Citrus sinensis), Japanese pepper tree (Zanthoxylum piperitum) and other

   

3-Pyridinecarboxaldehyde

3-Pyridinecarboxaldehyde

C6H5NO (107.0371)


   

BURIMAMIDE

1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea

C9H16N4S (212.1096)


D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents

   

Pteroic acid

4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

C14H12N6O3 (312.0971)


   

Phthalylsulfathiazole

2-[[[4-[(2-Thiazolylamino)sulphonyl]phenyl]amino]carbonyl]benzoic acid

C17H13N3O5S2 (403.0297)


A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AB - Sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013432 - Sulfathiazoles D000890 - Anti-Infective Agents > D013424 - Sulfanilamides

   

Ethotoin

3-Ethyl-5-phenyl-imidazolidine-2,4-dione

C11H12N2O2 (204.0899)


Ethotoin is a hydantoin derivative and anticonvulsant. Ethotoin exerts an antiepileptic effect without causing general central nervous system depression. The mechanism of action is probably very similar to that of phenytoin. The latter drug appears to stabilize rather than to raise the normal seizure threshold, and to prevent the spread of seizure activity rather than to abolish the primary focus of seizure discharges. D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators

   

CHLORPHENESIN CARBAMATE

CHLORPHENESIN CARBAMATE

C10H12ClNO4 (245.0455)


C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist

   

Thial-1-Propene-1-thiol S-oxide

Thial-1-Propene-1-thiol S-oxide

C3H6OS (90.0139)


Lachrymatory factor of onion (Allium cepa). Thial-1-Propene-1-thiol S-oxide is found in garden onion and onion-family vegetables. Thial-1-Propene-1-thiol S-oxide is found in garden onion. Lachrymatory factor of onion (Allium cepa).

   

Albafuran A

4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

C24H26O4 (378.1831)


Albafuran A is found in fruits. Albafuran A is a constituent of white mulberry (Morus alba) Constituent of white mulberry (Morus alba). Albafuran A is found in fruits.

   

Parillin

2-[(4-hydroxy-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C51H84O22 (1048.5454)


Parillin is found in herbs and spices. Parillin is a constituent of Mexican sarsaparilla root (Smilax aristolochiaefolia). Constituent of Mexican sarsaparilla root (Smilax aristolochiaefolia). Parillin is found in herbs and spices.

   

Avenacin A-1

oat triterpenoid saponin

C55H83NO21 (1093.5457)


   

Toxol

NSC247530

C13H14O3 (218.0943)


   

Precocene I

2,2-Dimethyl-2H-chromen-7-yl methyl ether

C12H14O2 (190.0994)


   

Marckine

1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro- 9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]- 2,3,4,9-tetrahydro-, (1R)-

C29H37N3O3 (475.2835)


   

DivK1c_000746

alpha-Cyclocostunolide

C15H20O2 (232.1463)


   

beta-cyclocostunolide

[3aR-(3aalpha,5aalpha,9abeta,9balpha)]-Decahydro-5a-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one

C15H20O2 (232.1463)


   
   

beta-Cubebene

(3AS-(3aalpha,3bbata,4beta,7alpha,7as*))-octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1Hcyclopenta(1,3)cyclopropa(1,2)benzene

C15H24 (204.1878)


Beta-cubebene, also known as (-)-B-cubebene, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Beta-cubebene is a citrus and fruity tasting compound and can be found in a number of food items such as sweet basil, roman camomile, pot marjoram, and sweet bay, which makes beta-cubebene a potential biomarker for the consumption of these food products. Beta-cubebene can be found primarily in saliva. Piper cubeba, cubeb or tailed pepper is a plant in genus Piper, cultivated for its fruit and essential oil. It is mostly grown in Java and Sumatra, hence sometimes called Java pepper. The fruits are gathered before they are ripe, and carefully dried. Commercial cubebs consist of the dried berries, similar in appearance to black pepper, but with stalks attached – the "tails" in "tailed pepper". The dried pericarp is wrinkled, and its color ranges from grayish brown to black. The seed is hard, white and oily. The odor of cubebs is described as agreeable and aromatic and the taste as pungent, acrid, slightly bitter and persistent. It has been described as tasting like allspice, or like a cross between allspice and black pepper . beta-Cubebene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

   

Thalicarpin

Thalicarpine

C41H48N2O8 (696.341)


C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C932 - Vinca Alkaloid Compound C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent C1907 - Drug, Natural Product

   

Germacrene

(1E,5E)-1,5-Dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene

C15H24 (204.1878)


Germacrene, also known as (e,e)-germacra-1(10),4,7(11)-triene, is a member of the class of compounds known as germacrane sesquiterpenoids. Germacrane sesquiterpenoids are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Thus, germacrene is considered to be an isoprenoid lipid molecule. Germacrene can be found in turmeric, which makes germacrene a potential biomarker for the consumption of this food product. Germacrenes are a class of volatile organic hydrocarbons, specifically, sesquiterpenes. Germacrenes are typically produced in a number of plant species for their antimicrobial and insecticidal properties, though they also play a role as insect pheromones. Two prominent molecules are germacrene A and germacrene D .

   

beta-Santalol

(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol

C15H24O (220.1827)


beta-Santalol is found in ginger. beta-Santalol is a flavouring ingredient. beta-Santalol is a constituent of sandalwood oil (Santalum album). Flavouring ingredient. Constituent of sandalwood oil (Santalum album). beta-Santalol is found in ginger.

   

3,3',4',7-Tetrahydroxyflavan

2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol, 9ci

C15H14O5 (274.0841)


Quebrachocatechin, of undetd. stereochem., isolated from Quebracho in 1934. Quebrachocatechol is isolated from quebrach

   

trichlorohydroquinone

2,3,5-Trichlorobenzene-1,4-diol

C6H3Cl3O2 (211.9199)


   

Phensuximide

1-methyl-3-phenylpyrrolidine-2,5-dione

C11H11NO2 (189.079)


Phensuximide is an anticonvulsant in the succinimide class. It suppresses the paroxysmal three cycle per second spike and wave EEG pattern associated with lapses of consciousness in petit mal seizures. The frequency of attacks is reduced by depression of nerve transmission in the motor cortex. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AD - Succinimide derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent

   

prontosil

p-[(2,4-diaminophenyl)azo]benzenesulphonamide

C12H13N5O2S (291.079)


A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent

   

Psorospermin

Psorospermin

C19H16O6 (340.0947)


An organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2.

   

Chrysophanol-9-anthrone

1,8-dihydroxy-3-methyl-9,10-dihydroanthracen-9-one

C15H12O3 (240.0786)


Chrysophanol-9-anthrone, also known as chrysarobin or chrysothrone, is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Thus, chrysophanol-9-anthrone is considered to be an aromatic polyketide lipid molecule. Chrysophanol-9-anthrone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysophanol-9-anthrone can be found in sorrel, which makes chrysophanol-9-anthrone a potential biomarker for the consumption of this food product. C254 - Anti-Infective Agent > C514 - Antifungal Agent

   

Decalin

Decaline; Decalin

C26H31NO5 (437.2202)


   

Furofoline

5-Hydroxy-11-methylfuro[2,3-c]acridin-6(11H)-one, 9ci

C16H11NO3 (265.0739)


Furofoline is found in herbs and spices. Furofoline is an alkaloid from the roots of Ruta graveolens (rue Alkaloid from the roots of Ruta graveolens (rue). Furofoline is found in herbs and spices.

   

Grevillol

5-tridecylbenzene-1,3-diol

C19H32O2 (292.2402)


   

Indeloxazine

2-(((1H-INDEN-7-YL)OXY)METHYL)MORPHOLINE

C14H17NO2 (231.1259)


D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Same as: D08077

   
   

Chlorpromazine-N-oxide

3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropanamine oxide

C17H19ClN2OS (334.0907)


Chlorpromazine-N-oxide is a metabolite of chlorpromazine. Chlorpromazine (as chlorpromazine hydrochloride, abbreviated CPZ; marketed in the United States as Thorazine and elsewhere as Largactil) is a typical antipsychotic. First synthesized on December 11, 1950, chlorpromazine was the first drug developed with specific antipsychotic action, and would serve as the prototype for the phenothiazine class of drugs, which later grew to comprise several other agents. (Wikipedia)

   

4-Hydroxybutyryl-CoA

4-Hydroxybutanoyl-CoA

C25H42N7O18P3S (853.152)


An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid.

   

Cartap

Carbamothioic acid, S,s-(2-(dimethylamino)-1,3-propanediyl) ester, monohydrochloride

C7H15N3O2S2 (237.0606)


   

Proflavine

Hemisulfate, proflavine

C13H11N3 (209.0953)


Proflavine is only found in individuals that have used or taken this drug. It is a topical antiseptic used mainly in wound dressings. [PubChem]Proflavine acts by interchelating DNA (intercalation), thereby disrupting DNA synthesis and leading to high levels of mutation in the copied DNA strands. This prevents bacterial reproduction. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents

   

Cefozopran

Cefozopran

C19H17N9O5S2 (515.0794)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DE - Fourth-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D01052

   

Diclobutrazol

1 (2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

C15H19Cl2N3O (327.0905)


   

delta8,14-Sterol

(2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol

C29H46O (410.3548)


delta8,14-Sterol, also known as 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, delta8,14-sterol is considered to be a sterol lipid molecule. delta8,14-Sterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. delta8,14-Sterol is an intermediate in the biosynthesis of steroids and is converted from O-butusifoliol via the enzyme cytochrome P450, family 51, subfamily A (sterol 14-demethylase) (EC 1.14.13.70). It is then converted into 4-alpha-methylfecosterol via the enzyme delta14-sterol reductase (EC 1.3.1.70). Constituent of wheat germ oil (Triticum aestivum)

   

(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol

(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

C30H50O (426.3861)


(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol is isolated from marigold (Calendula officinalis) flowers.

   

4,21-Dehydrocorynantheine aldehyde

4,21-Dehydrocorynantheine aldehyde

C21H23N2O3+ (351.1709)


   
   

R-Soterenol

N-[2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide

C12H20N2O4S (288.1144)


C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator

   

Lamtidine

Lamtidine

C18H28N6O (344.2324)


C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist

   

Sventenic acid

ent-7α-Hydroxykaur-16-en-19-oic acid

C20H30O3 (318.2195)


   

Neoabietadiene

Abieta-8(14),13(15)-diene

C20H32 (272.2504)


   

palustradiene

palustradiene

C20H32 (272.2504)


   

8,8a-Deoxyoleandolide

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione

C20H36O6 (372.2512)


8,8a-Deoxyoleandolide is a naturally occurring sesquiterpene lactone, which is a type of organic compound derived from the metabolism of plants. It is characterized by the absence of an oxygen atom at the 8 and 8a positions in its molecular structure, which differentiates it from the related compound oleandolide. Sesquiterpene lactones are known for their biological activities, such as cytotoxic, anti-inflammatory, and antimicrobial properties. 8,8a-Deoxyoleandolide may be found in various plant species and could be of interest for pharmaceutical research due to its potential therapeutic effects. The compound's structure typically includes a lactone ring fused with a sesquiterpene framework, and it may exhibit various substituents depending on its source and the specific plant it is derived from. 13-Deethyl-6,12-dideoxy-13-methylerythronolide A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=53428-54-9 (retrieved 2024-07-15) (CAS RN: 53428-54-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

2-Butenyl-4-methylthreonine

(E)-2-Butenyl-4-methyl-threonine; 2-Butenyl-4-methylthreonine

C9H17NO3 (187.1208)


   

3-Buten-1-amine

3-Buten-1-amine

C4H9N (71.0735)


   

Homochelidonine

(+/-)-Homochelidonine

C21H23NO5 (369.1576)


   

Isopentyl acetate

Acetic acid, 3-methylbutyl ester

C7H14O2 (130.0994)


Isopentyl acetate, also known as isoamyl acetate or amylacetic ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopentyl acetate is an ester formed from isoamyl alcohol and acetic acid. It is a colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate has a sweet, fruity banana odor and similar sweet, fruity banana taste. Isopentyl acetate is used to confer banana flavor in foods. Isopentyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Outside of the human body, Isopentyl acetate is found, on average, in the highest concentration within a few different foods, such as red wines, white wines, and beers. Isopentyl acetate has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), figs (Ficus carica), red teas, bananas (Musa acuminata), and black elderberries (Sambucus nigra). This could make isopentyl acetate a potential biomarker for the consumption of these foods. Isopentyl acetate occurs naturally in the banana plant and it is also produced synthetically. Based on a literature review a significant number of articles have been published on Isopentyl acetate. Pure isopentyl acetate, or mixtures of isopentyl acetate, amyl acetate, and other flavors may be referred to as banana oil. Because of its intense, pleasant odor and its low toxicity, isopentyl acetate is used to test the effectiveness of respirators or gas masks. Isopentyl acetate is released by a honey bees sting where it serves as a pheromone beacon to attract other bees and provoke them to sting. Present in many fruit aromas, especies banana. It is used in banana flavouring

   

Tetracenomycin A2

Tetracenomycin A2

C23H18O8 (422.1002)


   

Tetracenomycin B2

8-Demethyltetracenomycin A2

C22H16O8 (408.0845)


   

8-Demethyltetracenomycin C

8-Demethyltetracenomycin C

C22H18O11 (458.0849)


A member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH.

   

Jadomycin B

(1S)-1-[(2S)-butan-2-yl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside

C30H31NO9 (549.1999)


A jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers.

   

Tetrangulol

Tetrangulol

C19H12O4 (304.0736)


A member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3.

   

Auramycinone

SCHEMBL11062020

C21H18O8 (398.1002)


   

methyl aklanonate

Aklanonic acid methyl ester

C22H18O8 (410.1002)


   

Zinc oxide

zinc hydrate

ZnO (79.9241)


Same as: D01170

   

Eryped

4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate

C43H75NO16 (861.5086)


D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Same as: D01361 Erythromycin Ethylsuccinate is an antibiotic useful for the treatment of a number of bacterial infections, has an antimicrobial spectrum similar to or slightly wider than that of penicillin. Erythromycin Ethylsuccinate has antiviral activity against HIV-1.

   

Myebrol

1,6-DIBROMO-1,6-DIDEOXY-D-MANNITOL

C6H12Br2O4 (305.9102)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents Same as: D02020

   

BPAcatechol

5-hydroxybisphenol A

C15H16O3 (244.1099)


   

2-(4-Chlorophenoxy)propionic acid

2-(4-Chlorophenoxy)propionic acid, potassium salt

C9H9ClO3 (200.024)


   

NS-102

5-Nitro-6,7,8,9-tetrahydrobenzo(G)indole-2,3-dione-3-oxime

C12H11N3O4 (261.075)


NS-102 is a selective kainate (GluK2) receptor antagonist. NS-102 is a potent GluR6/7 receptor antagonist[1][2][3].

   

Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester

Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester

C18H17F2NO5 (365.1075)


D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

   

202-791

isopropyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C17H18N4O5 (358.1277)


D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

   

5,8-Diethoxypsoralen

5,8-Diethoxypsoralen

C15H14O5 (274.0841)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators

   

Selachyl alcohol

1-O-octadec-9-enyl glycerol

C21H42O3 (342.3134)


   

4-Chloro-4-biphenylol

4-Chloro-4-hydroxybiphenyl

C12H9ClO (204.0342)


   

Monohydroxymethoxychlor olefin

4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol

C15H12Cl2O2 (294.0214)


   

p,p-Methoxychlor olefin

1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene

C16H14Cl2O2 (308.0371)


   

4-Propylphenol

1-Hydroxy-4-N-propylbenzene

C9H12O (136.0888)


4-Propylphenol is a flavouring ingredien Flavouring ingredient

   

3,3-Dimethylbisphenol A

2,2-Bis(4-hydroxy-3-methylphenyl)propane

C17H20O2 (256.1463)


   

2-Chlorobiphenyl

1-Chloro-2-phenylbenzene

C12H9Cl (188.0393)


   

2,3,4-Trichlorobiphenyl

1,2,3-trichloro-4-phenylbenzene

C12H7Cl3 (255.9613)


   

2,2,4,6-Tetrachloro-4-biphenylol

4-Hydroxy-2,2,4,6-tetrachlorobiphenyl

C12H6Cl4O (305.9173)


D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

   

alpha-Methylstyrene

1-Methyl-1-phenylethylene

C9H10 (118.0782)


alpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.

   

2,4-DB

4-(2,4-Dichlorophenoxy)butanoic acid

C10H10Cl2O3 (248.0007)


   

4-HEXYLPHENOL

4-n-Hexylphenol

C12H18O (178.1358)


   

Chinomethionat

6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate

C10H6N2OS2 (233.9922)


D016573 - Agrochemicals D010575 - Pesticides

   

Mefenacet

2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide

C16H14N2O2S (298.0776)


   

Esprocarb

Esprocarb

C15H23NOS (265.15)


   

(±)-2,4,6-Triphenyl-1-hexene

(3,5-diphenylhex-5-en-1-yl)benzene

C24H24 (312.1878)


Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating. Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating

   

2,4-Diphenyl-1-butene

1,1-(1-Methylene-1,3-propanediyl)bisbenzene, 9ci

C16H16 (208.1252)


2,4-Diphenyl-1-butene is a styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heatin

   

12-Hydroxybenzo[a]pyrene

12-Hydroxybenzo[a]pyrene

C20H12O (268.0888)


   

11-Hydroxybenzo[a]pyrene

11-Hydroxybenzo[a]pyrene

C20H12O (268.0888)


   

Drostanolone

(1S,2S,4R,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

C20H32O2 (304.2402)


Drostanolone is only found in individuals that have used or taken this drug. It is a potent synthetic androgenic anabolic steroid similar to testosterone. Drostanolone is indicated in postmenopausal women with recurrent breast cancer, in a combined hormone therapy.Dromostanolone is a synthetic androgenic anabolic steroid and is approximately 5 times as potent as natural methyltestosterone. Like testosterone and other androgenic hormones, dromostanolone binds to the androgen receptor. This causes downstream genetic transcriptional changes. This ultimately causes retention of nitrogen, potassium, and phosphorus; increases protein anabolism; and decreases amino acid catabolism. The antitumour activity of dromostanolone appears related to reduction or competitive inhibition of prolactin receptors or estrogen receptors or production. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

   

Androstane-3,17-diol dipropionate

Androstane-3,17-diol dipropionate; 5alpha-Androstane-3alpha,17beta-diol dipropionate

C25H40O4 (404.2926)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

1,1,1,2-Tetrachloroethane

1,1,1,2-TETRACHLOROETHANE

C2H2Cl4 (165.8911)


   

2,4-DINITROANILINE

1-Amino-2,4-dinitrobenzene

C6H5N3O4 (183.028)


   

1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

C20H24N4O9S (496.1264)


This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

   

1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-5-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

C20H24N4O9S (496.1264)


This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

   

S-(Formylmethyl)glutathione

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

C12H19N3O7S (349.0944)


This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

   

2alpha-Methylandrosterone

3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one

C20H32O2 (304.2402)


   

16beta-Estradiol

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

C18H24O2 (272.1776)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

HC Toxin

(6R,9S,14aR)-3,6R-dimethyl-9S-(7-((S)-oxiran-2-yl)-7-oxoheptyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetranone

C21H32N4O6 (436.2322)


A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues.

   
   

6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

C12H22NO12P (403.088)


A myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position.

   

2,6-Naphthalenedisulfonic acid

Naphthalene-2,6-disulfonic acid

C10H8O6S2 (287.9762)


   

3-hydroxyoctadecanoyl-CoA

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C39H70N7O18P3S (1049.3711)


3-hydroxyoctadecanoyl-CoA is a human metabolite involved in the fatty acid elongation in mitochondria pathway. The enzyme long-chain-3-hydroxyacyl-CoA dehydrogenase catalyzes the conversion of 3-Oxododecanoyl-CoA to (S)-3-Hydroxydodecanoyl-CoA.3-hydroxyoctadecanoyl-CoA is an intermediate in fatty acid metabolism, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]; 3-hydroxyoctadecanoyl-CoA is an intermediate in fatty acid elongation in mitochondria, the substrate of the enzymes enoyl-CoA hydratase and long-chain-enoyl-CoA hydratase [EC 4.2.1.17-4.2.1.74]. (KEGG).

   

Lipoyl-AMP

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(1,2-dithiolan-3-yl)pentanoyl]oxy})phosphinic acid

C18H26N5O8PS2 (535.096)


Lipoyl-amp is part of the Protein modification, and Lipoic acid metabolism pathways. It is a substrate for: Lipoyltransferase 1, mitochondrial.

   

Traumatin

12-oxo-trans-Dodec-10-enoic acid

C12H20O3 (212.1412)


obtained from ripe miracle berry fruits (Thaumatococcus daniellii). Sweetener (5,000 times sweeter than sucrose), flavour enhancer for coffee, peppermint flavours etc. Permitted in EU at 50-400 ppm in chewing gum, vitamin preparations and some other sugar-free products. Use limited by slow contact and persistence of sensation Traumatin is found in tea. Traumatin is found in Thea sinensis chloroplasts Traumatin is a plant hormone produced in response to wound. Traumatin is a precursor to the related hormone traumatic acid.

   

(Z)-3-Hexenal

Caproic aldehyde

C6H10O (98.0732)


(Z)-3-Hexenal is found in fruits. (Z)-3-Hexenal is a flavouring ingredient. (Z)-3-Hexenal is present in apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomat (Z)-3-Hexenal is a flavouring ingredient. It is found in many foods, some of which are: apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomato. D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

FA 18:4;O

(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate;(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid

C18H28O3 (292.2038)


A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group.

   

Citronellic acid

3,7-dimethyloct-6-enoic acid

C10H18O2 (170.1307)


Flavouring ingredient. Citronellic acid is found in many foods, some of which are peppermint, lemon balm, lemon grass, and cardamom. Citronellic acid is found in cardamom. Citronellic acid is a flavouring ingredien

   

alpha-Hydroxy-N-desmethyltamoxifen

(3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

C25H27NO2 (373.2042)


alpha-Hydroxy-N-desmethyltamoxifen is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)

   

Alcophosphamide

3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol

C7H17Cl2N2O3P (278.0354)


Detoxification of cyclophosphamide is effected, in part, by hepatic class 1 aldehyde dehydrogenase (ALDH-1)-catalyzed oxidation of aldophosphamide, a pivotal aldehyde intermediate, to the nontoxic metabolite, carboxyphosphamide. Detoxification of aldophosphamide may also be effected by enzymes, viz. Thus, NAD-linked oxidation and NADPH-linked reduction of aldophosphamide catalyzed by relevant erythrocyte enzymes were quantified. (PMID: 9394035) It has already been demonstrated that horse liver alcohol dehydrogenase catalyzes the reduction of aldophosphamide to alcophosphamide. (PMID: 8216347) D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

   

N,N'-Diacetylhydrazine

N-Acetylacetohydrazide

C4H8N2O2 (116.0586)


N,N-Diacetylhydrazine is a metabolite of isoniazid. Isoniazid (Laniazid, Nydrazid), also known as isonicotinylhydrazine (INH), is an organic compound that is the first-line medication in prevention and treatment of tuberculosis. (Wikipedia)

   

all-trans-5,6-Epoxyretinoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid

C20H28O3 (316.2038)


all-trans-5,6-Epoxyretinoic acid, also known as 5,6-epoxy-atRA, is classified as a member of the retinoids. Retinoids are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. all-trans-5,6-Epoxyretinoic acid is considered to be a practically insoluble (in water) and a weak acidic compound. all-trans-5,6-Epoxyretinoic acid is an isoprenoid lipid molecule. all-trans-5,6-Epoxyretinoic acid can be found primarily in human kidney and liver tissues; and in blood and urine. Within a cell, all-trans-5,6-epoxyretinoic acid is primarily located in the cytoplasm, in the extracellular space, or near the membrane. A human metabolite taken as a putative food compound of mammalian origin [HMDB] D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Hydroxypyruvaldehyde phosphate

Hydroxypyruvaldehyde phosphate

C3H5O6P (167.9824)


   

Ximenic acid

(17E)-hexacos-17-enoic acid

C26H50O2 (394.3811)


Ximenic acid is found in fats and oils. Ximenic acid is isolated from seed fat of Ximenia species and fish oil lipids. Isolated from seed fat of Ximenia subspecies and fish oil lipids. Ximenic acid is found in fats and oils and fishes.

   

ZINC lactate

DTXSID70908362

C6H12O6Zn (243.9925)


   

gamma-Terpineol

1-Methyl-4-(1-methylethylidene)cyclohexanol, 9ci

C10H18O (154.1358)


gamma-Terpineol is found in ceylan cinnamon. gamma-Terpineol is isolated from carrot oils, from the cinnamon tree (Cinnamomum zeylanicum) and Scotch pine (Pinus sylvestris).Terpineol is a naturally occurring monoterpene alcohol that has been isolated from a variety of sources such as cajuput oil, pine oil, and petitgrain oil. There are three isomers, alpha-, beta-, and gamma-terpineol, the last two differing only by the location of the double bond. Terpineol is usually a mixture of these isomers with alpha-terpineol as the major constituent. (Wikipedia). Isolated from carrot oils, from the cinnamon tree (Cinnamomum zeylanicum) and Scotch pine (Pinus sylvestris)

   

Procyanidin B5

(2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

C30H26O12 (578.1424)


Isolated from cacao Theobroma cacao. Procyanidin B5 is found in many foods, some of which are medlar, red bell pepper, red raspberry, and apricot. Procyanidin B5 is found in apple. Procyanidin B5 is isolated from cacao Theobroma cacao.

   

Atractylodinol

(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol

C13H10O2 (198.0681)


   

Acetylatractylodinol

Acetylatractylodinol

C15H12O3 (240.0786)


Acetylatractylodinol, isolated from Atractylodes lancea, possesses antioxidant activity[1]. Acetylatractylodinol is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. Acetylatractylodinol, isolated from Atractylodes lancea, possesses antioxidant activity[1]. Acetylatractylodinol is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

   

Cerebronic acid

2-Hydroxytetraeicosanoic acid

C24H48O3 (384.3603)


Constituent of various glycosphingolipids of wheat, corn and other plant subspecies Cerebronic acid is found in peanut and cereals and cereal products. D-Cerebronic acid is found in mushrooms. D-Cerebronic acid is isolated from Polyporus umbellatus (zhu ling).

   

Demethylphosphinothricin

Demethylphosphinothricin

C4H9NO4P+ (166.0269)


   

5alpha-Dihydrodeoxycorticosterone

(1S,2S,7S,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

C21H32O3 (332.2351)


This compound belongs to the family of Gluco/mineralocorticoids, Progestogins and Derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety.

   

DL-Homocysteine

2-Amino-4-mercaptobutyric acid

C4H9NO2S (135.0354)


DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain.

   

beta-Farnesene

(6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene

C15H24 (204.1878)


A mixture with 1,3,6,10-Farnesatetraene JXF60-O has been isolated from many plant sources and is used as a food flavourant (woodgreen flavour). beta-Farnesene is found in sweet basil. (E)-beta-Farnesene is found in anise. (E)-beta-Farnesene is a constituent of hop, camomile and other essential oils (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2]. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2].

   

Germacrene B

(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene

C15H24 (204.1878)


Constituent of the peel oil of yuzu Citrus junos. Germacrene B is found in many foods, some of which are pepper (spice), lime, citrus, and common oregano. Germacrene B is found in citrus. Germacrene B is a constituent of the peel oil of yuzu Citrus junos.

   

3'-Hydroxyhexobarbital

5-(3-hydroxycyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

C12H16N2O4 (252.111)


3-Hydroxyhexobarbital is only found in individuals that have used or taken Hexobarbital. 3-Hydroxyhexobarbital is a metabolite of Hexobarbital. 3-hydroxyhexobarbital belongs to the family of Barbituric Acid Derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

   

L-Homocystine

2-Amino-4-{[(3S)-3-amino-3-carboxypropyl]disulphanyl}butanoic acid

C8H16N2O4S2 (268.0551)


Homocystine is the oxidized form of homocysteine. Homocystine is a dipeptide consisting of two homocysteine molecules joined by a disulfide bond. Homocysteine is a sulfur-containing amino acid that arises during methionine metabolism. Homocystine occurs only transiently before being reduced to homocysteine and converted to the harmless cystathionine via a vitamin B6-dependent enzyme. Homocystine and homocysteine-cysteine mixed disulfides account for >98\\\% of total homocysteine in plasma from healthy individuals (PMID 11592966). Homocystine has been shown to stereospecifically induce endothelial nitric oxide synthase-dependent lipid peroxidation in endothelial cells, thereby inducing a vascular cell type-specific oxidative stress. This vascular stress is associated with atherothrombotic cardiovascular disease (PMID: 14980706). High levels of homocysteine (and homocysteine) can be found in individuals suffering from homocystinura due to cystathionine synthase deficiency (PMID: 4685596) Homocystine is the double-bonded form of homocysteine, but it occurs only transiently before being converted to the harmless cystathionine via a vitamin B6-dependent enzyme. L-Homocystine is the oxidized member of the L-homocysteine. Homocysteine is a pro-thrombotic factor, vasodilation impairing agent, pro-inflammatory factor and endoplasmatic reticulum-stress inducer used to study cardiovascular disease mechanisms.

   

17Z-hexacosenoic acid

(17Z)-hexacos-17-enoic acid

C26H50O2 (394.3811)


17Z-hexacosenoic acid is also known as C26:1N-9 or 17cis-Hexacosenoate. 17Z-hexacosenoic acid is considered to be practically insoluble (in water) and acidic. 17Z-hexacosenoic acid is a fatty acid lipid molecule

   

Keto-3-deoxy-D-manno-octulosonic acid

Ion(1-),(D)-isomer OF 2-keto-3-deoxyoctonate

C8H14O8 (238.0689)


   

N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan

2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-3-(1H-indol-3-yl)propanoate

C35H44N6O5 (628.3373)


   

24, 25-Dihydroxy VD3

6-{4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}-2-methylheptane-2,3-diol

C27H44O3 (416.329)


   

Octadeca-6,9,12,15-tetraenoic acid

octadeca-6,9,12,15-tetraenoic acid

C18H28O2 (276.2089)


Octadeca-6,9,12,15-tetraenoic acid, also known as 6,9,12,15-octadecatetraenoic acid, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Octadeca-6,9,12,15-tetraenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadeca-6,9,12,15-tetraenoic acid can be found in borage, which makes octadeca-6,9,12,15-tetraenoic acid a potential biomarker for the consumption of this food product.

   

Cefozopran

1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

C19H17N9O5S2 (515.0794)


   

Propenylguaiacol

1-Hydroxy-2-methoxy-4-propen-1-ylbenzene

C10H12O2 (164.0837)


   

Epicholesterol

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

C27H46O (386.3548)


   

S-DNP-Glutathione

2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,4-dinitrophenyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

C16H19N5O10S (473.0853)


   

Rifamycins

2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

C37H45NO12 (695.2942)


   

Soterenol monohydrochloride

2-Hydroxy-5-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide monohydrochloride

C12H20N2O4S (288.1144)


C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator

   

Hex-3-en-1-al

3-hexen-1-ol, (Z)-isomer

C6H12O (100.0888)


Cis-Hex-3-en-1-ol or (Z)-3-Hexen-1-ol, also known as (3Z)-hex-3-en-1-ol or leaf alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (Z)-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. (Z)-3-Hexen-1-ol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless oily Liquid with an intense grassy-green odor of freshly cut green grass and leaves. Cis-Hex-3-en-1-ol is produced in small amounts by most plants and it acts as an attractant to many predatory insects. Cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. Hex-3-en-1-al, also known as 3-hexen-1-ol or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Hex-3-en-1-al is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-3-en-1-al can be found in burdock, which makes hex-3-en-1-al a potential biomarker for the consumption of this food product.

   

(S)-3-hydroxydecanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C31H54N7O18P3S (937.2459)


(s)-3-hydroxydecanoyl-coa, also known as 3-oh 10:0-coa or beta-hydroxydecanoyl coenzyme a, is a member of the class of compounds known as (s)-3-hydroxyacyl coas (s)-3-hydroxyacyl coas are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative (s)-3-hydroxydecanoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (s)-3-hydroxydecanoyl-coa can be found in a number of food items such as black crowberry, pomegranate, deerberry, and winter savory, which makes (s)-3-hydroxydecanoyl-coa a potential biomarker for the consumption of these food products (s)-3-hydroxydecanoyl-coa may be a unique S.cerevisiae (yeast) metabolite.

   

decanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

C31H54N7O17P3S (921.251)


Decanoyl-coa, also known as 10:0-coa or decanoyl-coenzyme a, is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, decanoyl-coa is considered to be a fatty ester lipid molecule. Decanoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Decanoyl-coa can be synthesized from decanoic acid and coenzyme A. Decanoyl-coa can also be synthesized into 3-oxodecanoyl-CoA. Decanoyl-coa can be found in a number of food items such as swede, triticale, ohelo berry, and moth bean, which makes decanoyl-coa a potential biomarker for the consumption of these food products. Decanoyl-coa may be a unique S.cerevisiae (yeast) metabolite.

   

vellosimine

15-ethylidene-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

C19H20N2O (292.1576)


Vellosimine is a member of the class of compounds known as macroline alkaloids. Macroline alkaloids are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. Vellosimine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Vellosimine can be found in a number of food items such as caraway, italian oregano, star anise, and fox grape, which makes vellosimine a potential biomarker for the consumption of these food products.

   

MANDELIC ACID

L-(+)-Mandelic acid

C8H8O3 (152.0473)


B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives A 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent D-(-)-Mandelic acid is a natural compound isolated from bitter almonds. D-(-)-Mandelic acid is a natural compound isolated from bitter almonds. Mandelic acid ((±)-Mandelic acid), an alpha-hydroxycarboxylic acid, has been widely used as an intermediate of pharmaceutical and fine chemicals. Mandelic acid shows antimicrobial activity and has been used for the research of urinary tract infections and vaginal trichomoniasis. Mandelic acid exhibits high sperm-immobilizing activity and low vaginal irritation[1][2].

   

(S)-3-Hydroxy-N-methylcoclaurine

(S)-3-Hydroxy-N-methylcoclaurine

C18H21NO4 (315.1471)


An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.

   

S-(Formylmethyl)glutathione

S-(Formylmethyl)glutathione

C12H19N3O7S (349.0944)


   

3,3,4,4-Tetrahydrospirilloxanthin

1,1,2,2-Tetrahydro-1,1-dimethoxy-psi,psi-carotene

C42H64O2 (600.4906)


   

Multinoside A

3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone

C27H30O16 (610.1534)


A glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage.

   

Decanoyl-CoA (n-C10:0CoA)

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

C31H54N7O17P3S (921.251)


Decanoyl CoA is a human liver acyl-CoA ester. It is selected to determine apparent kinetic constants for human liver acyl-CoA due to its relevance to the human diseases with cellular accumulation of this esters, especially to metabolic defects in the acyl-CoA dehydrogenation steps of the branched-chain amino acids, lysine, 5-hydroxy lysine, tryptophan, and fatty acid oxidation pathways. It is concluded that the substrate concentration is decisive for the glycine conjugate formation and that the occurrence in urine of acylglycines reflects an intramitochondrial accumulation of the corresponding acyl-CoA ester. (PMID: 3707752) [HMDB] Decanoyl CoA is a human liver acyl-CoA ester. It is selected to determine apparent kinetic constants for human liver acyl-CoA due to its relevance to the human diseases with cellular accumulation of this esters, especially to metabolic defects in the acyl-CoA dehydrogenation steps of the branched-chain amino acids, lysine, 5-hydroxy lysine, tryptophan, and fatty acid oxidation pathways. It is concluded that the substrate concentration is decisive for the glycine conjugate formation and that the occurrence in urine of acylglycines reflects an intramitochondrial accumulation of the corresponding acyl-CoA ester. (PMID: 3707752). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

DL-Cycloserine

4-Aminoisoxazolidin-3-one

C3H6N2O2 (102.0429)


   

ACon1_000409

5-[4-Carboxy-2-[[1,3-dioxo-3-[4-[(1-oxooctadecyl)-amino]phenyl]propyl]amino]phenoxy]isophthalicacid

C15H12O6 (288.0634)


2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one is a member of flavanones. (+/-)-Eriodictyol is a natural product found in Prunus campanulata, Lawsonia inermis, and other organisms with data available.

   

ST 29:3;O

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H46O (410.3548)


A 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. Stigmasta-7,22E,25-trien-3beta-ol is a steroid. It derives from a hydride of a stigmastane.

   

6-acetylmorphine

6-O-Monoacetylmorphine

C19H21NO4 (327.1471)


D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids CONFIDENCE standard compound; INTERNAL_ID 1574

   

Fluazifop

Fluazifop

C15H12F3NO4 (327.0718)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 147 EAWAG_UCHEM_ID 147; CONFIDENCE standard compound

   

Atraton

Atraton

C9H17N5O (211.1433)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 157

   

Metosulam

Metosulam

C14H13Cl2N5O4S (417.0065)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 3172

   

Thioinosinic acid

Thioinosinic acid

C10H13N4O7PS (364.0243)


[Raw Data] CB244_Thioinosinic-acid_pos_50eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_40eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_30eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_20eV_CB000084.txt [Raw Data] CB244_Thioinosinic-acid_pos_10eV_CB000084.txt

   

gamma-Glutamylglutamine

gamma-Glutamylglutamine

C10H17N3O6 (275.1117)


H-γ-Glu-Gln-OH is a hydrophilic peptide and can be conjugated to drugs. The carrier composed of H-γ-Glu-Gln-OH has the characteristics of high water solubility and drug-loading capacity, good biocompatibility, low toxicity, improved tumor targeting ability, and anti-tumor efficacy[1].

   

thiethylperazine

thiethylperazine

C22H29N3S2 (399.1803)


R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AD - Phenothiazine derivatives D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents Thiethylperazine, a phenothiazine derivate, is an orally active and potent dopamine D2-receptor and histamine H1-receptor antagonist. Thiethylperazine is also a selective ABCC1activator that reduces amyloid-β (Aβ) load in mice. Thiethylperazine has anti-emetic, antipsychotic and antimicrobial effects[1][2][3].

   

Erythromycin Ethylsuccinate

butanedioic acid O4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester O1-ethyl ester

C43H75NO16 (861.5086)


D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Same as: D01361 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.195 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.192 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.193 Erythromycin Ethylsuccinate is an antibiotic useful for the treatment of a number of bacterial infections, has an antimicrobial spectrum similar to or slightly wider than that of penicillin. Erythromycin Ethylsuccinate has antiviral activity against HIV-1.

   

FLUOCINONIDE

FLUOCINONIDE

C26H32F2O7 (494.2116)


C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

   

N-Acetyl-DL-methionine

N-Acetyl-DL-methionine

C7H13NO3S (191.0616)


N-Acetyl-DL-methionine is an endogenous metabolite.

   

D-glucosamine 6-phosphate

D-glucosamine 6-phosphate

C6H14NO8P (259.0457)


   

5-Hydroxymethyluracil

5-Hydroxymethyluracil

C5H6N2O3 (142.0378)


A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D007155 - Immunologic Factors 5-Hydroxymethyluracil is a product of oxidative DNA damage. 5-Hydroxymethyluracil can be used as a potential epigenetic mark enhancing or inhibiting transcription with bacterial RNA polymerase. 5-Hydroxymethyluracil is a product of oxidative DNA damage. 5-Hydroxymethyluracil can be used as a potential epigenetic mark enhancing or inhibiting transcription with bacterial RNA polymerase.

   

Hexylamine

1-Hexanamine

C6H15N (101.1204)


A 6-carbon primary aliphatic amine.

   

L-Homocystine

4,4-Dithiobis[2-aminobutyric Acid]

C8H16N2O4S2 (268.0551)


A homocystine in which both chiral centres have L configuration. 4,4'-Disulfanediylbis(2-aminobutanoic acid) is an endogenous metabolite. L-Homocystine is the oxidized member of the L-homocysteine. Homocysteine is a pro-thrombotic factor, vasodilation impairing agent, pro-inflammatory factor and endoplasmatic reticulum-stress inducer used to study cardiovascular disease mechanisms.

   

2-Oxovaleric acid

2-Oxopentanoic acid

C5H8O3 (116.0473)


An oxopentanoic acid carrying an oxo group at position 2. 2-Oxovaleric acid is a keto acid that is found in human blood.

   

2-Hydroxyformononetin

2-Hydroxyformononetin

C16H12O5 (284.0685)


A methoxyisoflavone that is formononetin with a hydroxy group at position 2.

   

2-Phenylglycine

(±)-α-Aminophenylacetic acid

C8H9NO2 (151.0633)


   

prazepam

prazepam

C19H17ClN2O (324.1029)


D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

   

N-Acetylhistamine

N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C7H11N3O (153.0902)


A member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.

   

6-Aminopenicillanic acid

6-Aminopenicillanic acid

C8H12N2O3S (216.0569)


A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins; it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

   

fumonisin B2

1,1-[(1S,2R)-1-[(2S,9R,11S,12S)-12-amino-9,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl]ester-1,2,3-propanetricarboxylic acid

C34H59NO14 (705.3935)


A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D037341 - Fumonisins D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 5969 CONFIDENCE Reference Standard (Level 1)

   

Etidocaine

Etidocaine

C17H28N2O (276.2202)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

Hippeastrine

(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

C17H17NO5 (315.1107)


Hippeastrine is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound. Hippeastrine is a natural product found in Pancratium trianthum, Pancratium canariense, and other organisms with data available. An indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Amaryllidaceae alkaloids

   

Chrysarobin

Chrysophanic acid 9-anthrone

C15H12O3 (240.0786)


C254 - Anti-Infective Agent > C514 - Antifungal Agent

   

2-Aminobenzenesulfonic acid

2-Aminobenzenesulfonic acid

C6H7NO3S (173.0147)


2-Aminobenzenesulfonic acid is an endogenous metabolite.

   

DICLOBUTRAZOL

Pesticide6_Diclobutrazol_C15H19Cl2N3O_1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol

C15H19Cl2N3O (327.0905)


   

Rancho

Pesticide5_Mefenacet_C16H14N2O2S_Acetamide, 2-(2-benzothiazolyloxy)-N-methyl-N-phenyl-

C16H14N2O2S (298.0776)


   

Ximenic acid

cis-17-hexacosenoic acid

C26H50O2 (394.3811)


   

Diguanosine tetraphosphate

Diguanosine tetraphosphate

C20H28N10O21P4 (868.0381)


   

Fisetinidol

(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,7-diol

C15H14O5 (274.0841)


A tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3 and 4.

   

2-Hydroxyphytanic acid

2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

C20H40O3 (328.2977)


An alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders.

   

Thiomedon

N-acetyl-S-methylhomocysteine

C7H13NO3S (191.0616)


N-Acetyl-DL-methionine is an endogenous metabolite.

   

Maltoheptose

2-[6-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5, 6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4, 5-triol

C42H72O36 (1152.3803)


   

Traumatin

(10E)-12-Oxododecenoic acid

C12H20O3 (212.1412)


   

3-hexenal

3-Hexenal (trans\cis mix)

C6H10O (98.0732)


D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides The cis-isomer of 3-hexenal. D016573 - Agrochemicals

   

Nordihydrocapsacin

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9CI

C17H27NO3 (293.1991)


Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1]. Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1].

   

FA 10:1

Tetrahydro-6R-pentylpyran-2-one

C10H18O2 (170.1307)


A monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7.

   

FA 26:1

(E)-2-hexacosenoic acid;(E)-hexacos-2-enoic acid;26:1, n-24 trans;C26:1, n-24 trans;Hexacos-2t-ensaeure;hexacos-2t-enoic acid;trans-2-Hexacosensaeure;trans-hexacos-2-enoic acid

C26H50O2 (394.3811)


   

CoA 20:3

(8Z,11Z,14Z)-eicosatrienoyl-coenzyme A;8Z,11Z,14Z-eicosatrienoyl-CoA;8Z,11Z,14Z-icosatrienoyl-CoA;CoA[20:3(8Z,11Z,14Z)];all-cis-eicosa-8,11,14-trienoyl-CoA;all-cis-eicosa-8,11,14-trienoyl-coenzyme A;all-cis-icosa-8,11,14-trienoyl-CoA;all-cis-icosa-8,11,14-trienoyl-coenzyme A

C41H68N7O17P3S (1055.3605)


   

CoA 18:0;O

3-phosphoadenosine 5-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

C39H70N7O18P3S (1049.3711)


A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid.

   

CoA 6:1;O

3-Ketohexanoyl-coenzyme A;3-oxohexanoyl-coenzyme A;Coenzyme A, S-(3-oxohexanoate);adenosine 3-phosphoric acid 5-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester

C27H44N7O18P3S (879.1676)


   

CoA 10:0

3-phosphoadenosine 5-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)

C31H54N7O17P3S (921.251)


   

ST 28:4;O

(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol

C28H42O (394.3235)


   

Germacrene B

(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene

C15H24 (204.1878)


   

beta-Santalol

(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol

C15H24O (220.1827)


Constituent of Santalum album (sandalwood). Flavouring ingredient.

   

Gibberellin A44

Gibberellin A44

C20H26O5 (346.178)


A C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety.

   

Lutein 5,6-epoxide

Lutein 5,6-epoxide

C40H56O3 (584.4229)


An epoxycarotenol derivative of lutein.

   

All-trans-hexaprenyl diphosphate

(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate

C30H52O7P2 (586.3188)


   

Erythromycin C

Erythromycin C

C36H65NO13 (719.4456)


An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D005765 - Gastrointestinal Agents

   

Xenognosin B

7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

C16H12O5 (284.0685)


   

(-)-Glycinol

3,6a,9-Trihydroxypterocarpan

C15H12O5 (272.0685)


   

Pregnanetriol

3-alpha,17-alpha,20-beta-trihydroxy-5-alpha-pregnane

C21H36O3 (336.2664)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

pcb 1

2-Monochlorobiphenyl

C12H9Cl (188.0393)


   

isopropyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

isopropyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C17H18N4O5 (358.1277)


D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

   

mitobronitol

1,6-DIBROMO-1,6-DIDEOXY-D-MANNITOL

C6H12Br2O4 (305.9102)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

   

Citronellic acid

Citronellic acid

C10H18O2 (170.1307)


   

2,4-Dichlorophenoxybutyric acid

4-(2,4-Dichlorophenoxy)butanoic acid

C10H10Cl2O3 (248.0007)


   

Medrysone

11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione

C22H32O3 (344.2351)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid Same as: D02289

   

tetrachloroethane

1,1,1,2-TETRACHLOROETHANE

C2H2Cl4 (165.8911)


   

Indeloxazine

2-(((1H-INDEN-7-YL)OXY)METHYL)MORPHOLINE

C14H17NO2 (231.1259)


D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Same as: D08077

   

611-71-2

Benzeneacetic acid, alpha-hydroxy-, (alphaR)-

C8H8O3 (152.0473)


D-(-)-Mandelic acid is a natural compound isolated from bitter almonds. D-(-)-Mandelic acid is a natural compound isolated from bitter almonds.

   

LS-2049

Isopropenylbenzene [UN2303] [Flammable liquid]

C9H10 (118.0782)


   

CHEBI:17118

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C6H12O6 (180.0634)


   

Prenal

InChI=1\C5H8O\c1-5(2)3-4-6\h3-4H,1-2H

C5H8O (84.0575)


   

Albafuran A

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

C24H26O4 (378.1831)


A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2.

   

Tropeolin

InChI=1\C8H7NS\c9-7-10-6-8-4-2-1-3-5-8\h1-5H,6H

C8H7NS (149.0299)


   

586-81-2

Cyclohexanol, 1-methyl-4-(1-methylethylidene)-

C10H18O (154.1358)


   

NY IV34 1

4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))- (9CI)

C41H48N2O8 (696.341)


C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C932 - Vinca Alkaloid Compound C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent C1907 - Drug, Natural Product

   

99-94-5

InChI=1\C8H8O2\c1-6-2-4-7(5-3-6)8(9)10\h2-5H,1H3,(H,9,10

C8H8O2 (136.0524)


p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

   

LS-687

In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal

C7H14O2 (130.0994)


   

CHEBI:16667

ACETIC ACID,(4-HYDROXYPHENYL),NITRILE 4-HYDROXY-BENZYLCYANIDE

C8H7NO (133.0528)


4-Hydroxybenzyl cyanide is an endogenous metabolite. 4-Hydroxybenzyl cyanide is an endogenous metabolite.

   

Maltoheptaose

2-[6-[6-[6-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H72O36 (1152.3803)


A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form.

   

(1S)-1-[(2S)-butan-2-yl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside

(1S)-1-[(2S)-butan-2-yl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside

C30H31NO9 (549.1999)


   
   

Glycoside F

.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-

C51H84O23 (1064.5403)


Deltoside is a steroid saponin. Protodeltonin is a natural product found in Balanites roxburghii, Trigonella foenum-graecum, and Balanites aegyptiaca with data available.

   

methylthiouracil

methylthiouracil

C5H6N2OS (142.0201)


H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2. Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2.

   

ethotoin

ethotoin

C11H12N2O2 (204.0899)


D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators

   

3-Methyl-2-butenal

3-Methyl-2-butenal

C5H8O (84.0575)


   

Azinphos-ethyl

Azinphos-ethyl

C12H16N3O3PS2 (345.0371)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

   

2,4,5-trichlorophenoxyacetic acid

2,4,5-trichlorophenoxyacetic acid

C8H5Cl3O3 (253.9304)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

   

4-Methylbenzoic acid

4-Methylbenzoic acid

C8H8O2 (136.0524)


p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

   

Nicotinaldehyde

3-Pyridinecarboxaldehyde

C6H5NO (107.0371)


   

cyclopentolate

cyclopentolate

C17H25NO3 (291.1834)


S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics C78283 - Agent Affecting Organs of Special Senses > C29706 - Mydriatic Agent

   

propiomazine

propiomazine

C20H24N2OS (340.1609)


N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

   

1-Phenylethanamine

(S)-(-)-1-Phenylethylamine

C8H11N (121.0891)


A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.

   

mesotartaric acid

mesotartaric acid

C4H6O6 (150.0164)


DL-Tartaric acid is a non-racemic mixture of L- and D-tartaric acids with antioxidant activities[1][2].

   

Cefadroxil

Cefadroxil

C16H17N3O5S (363.0889)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins A cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Phensuximide

Phensuximide

C11H11NO2 (189.079)


N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AD - Succinimide derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent

   

Benzyl thiocyanate

Benzyl thiocyanate

C8H7NS (149.0299)


   

Tartronic acid

Hydroxymalonic acid

C3H4O5 (120.0059)


A dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2.

   

1,5-Diaminonaphthalene

1,5-Diaminonaphthalene

C10H10N2 (158.0844)


   

1,1-Bis(p-chlorophenyl)-2-chloroethane

1,1-Bis(p-chlorophenyl)-2-chloroethane

C14H11Cl3 (283.9926)


   

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C6H12O6 (180.0634)


   

phthalylsulfathiazole

phthalylsulfathiazole

C17H13N3O5S2 (403.0297)


A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AB - Sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013432 - Sulfathiazoles D000890 - Anti-Infective Agents > D013424 - Sulfanilamides

   

4-Hydroxybenzyl cyanide

(4-Hydroxyphenyl)acetonitrile

C8H7NO (133.0528)


A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. 4-Hydroxybenzyl cyanide is an endogenous metabolite. 4-Hydroxybenzyl cyanide is an endogenous metabolite.

   

11-Aminoundecanoic acid

11-Aminoundecanoic acid

C11H23NO2 (201.1729)


11-Aminoundecanoic acid is an organic compound with the formula H2N(CH2)10CO2H. This white solid is classified as an amine and a fatty acid. 11-Aminoundecanoic acid is a precursor to Nylon-11.[1] As practiced by Arkema, 11-aminoundecanoic acid is prepared industrially from undecylenic acid, which is derived from castor oil.[2] The synthesis proceeds in four separate reactions: 1. Transesterification of castor oil to methyl ricinoleate: Crude castor oil consists of about 80\% triglycerides, from the ricinoleic acid, itself representing about 90\% of the oil.[3] It is quantitatively transesterified with methanol to methyl ricinoleate (the methyl ester of ricinoleic acid) in the presence of the basic sodium methoxide at 80 °C within 1 h reaction time in a stirred reactor. At the end of the reaction, the resulting glycerol separates and the liquid methyl ester is washed with water to remove residual glycerol. 2. Pyrolysis of methylricinoleate to heptanal and methyl undecenoate: Methylricinoleate is evaporated at 250 °C, mixed with hot steam (600 °C) in a 1:1 ratio and decomposed in a cracking furnace at 400 - 575 °C at a retention time of about 10 seconds into its cleavage products heptanal and methyl undecenoate. The cleavage of the aliphatic chain occurs in this variant of the steam cracking selectively between the hydroxymethylene and the allyl-methylene group. Besides heptanal and methyl undecenoate, a mixture of methyl esters of saturated and unsaturated C18-carboxylic acids is obtained. This mixture is known under the trade name Esterol and is used as a lubricant additive. 3. Hydrolysis of methyl undecenoate to 10-undecenoic acid The hydrolysis of the methyl ester with sodium hydroxide proceeds at 25 °C within 30 min with quantitative yield. After acidification with hydrochloric acid, solid 10-undecenoic acid (undecylenic acid) is obtained. 4. Hydrobromination of 10-undecenoic acid to 11-bromoundecanoic acid The undecenoic acid is dissolved in toluene and, in the presence of the radical initiator benzoyl peroxide (BPO), gaseous hydrogen bromide is added, in contrary to the Markovnikov rule ("anti-Markovnikov"). When cooled to 0 °C, the fast and highly exothermic reaction produces 11-bromoundecanoic acid in 95\% yield - the Markovnikov product 10-bromoundecanoic acid is produced in small quantities as a by-product. Toluene and unreacted hydrogen bromide are extracted under reduced pressure and reused. 5. Bromine exchange of 11-bromoundecanoic acid to 11-aminoundecanoic acid 11-Bromodecanoic acid is mixed at 30 °C with a large excess of 40\% aqueous ammonia solution. When the reaction is complete, water is added and the mixture is heated to 100 °C to remove the excess ammonia. The acid can be recrystallized from water. For further purification, the hydrochloride of 11-aminoundecanoic acid, which is available by acidification with hydrochloric acid, can be recrystallized from a methanol/ethyl acetate mixture. Aminoundecanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2432-99-7 (retrieved 2024-07-01) (CAS RN: 2432-99-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

D-Alanyl-D-alanine

D-Alanyl-D-alanine

C6H12N2O3 (160.0848)


A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs . D-Ala-D-Ala constitutes the terminus of the peptide part of the peptidoglycan monomer unit and is involved in the transpeptidation reaction as the substrate. D-Ala-D-Ala is catalyzed by D-Alanine-D-Alanine ligase. D-Ala-D-Ala is a bacterial endogenous metabolite[1][2].

   

Isovaleryl-CoA

Isovaleryl-CoA

C26H44N7O17P3S (851.1727)


A methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A.

   

4-FLUOROBENZOIC ACID

4-FLUOROBENZOIC ACID

C7H5FO2 (140.0274)


A fluorobenzoic acid carrying a fluoro substituent at position 4.

   

3-FLUOROBENZOIC ACID

3-FLUOROBENZOIC ACID

C7H5FO2 (140.0274)


   

2-Butynedioic acid

Acetylenedicarboxylic acid

C4H2O4 (113.9953)


   

Precocene I

2H-1-Benzopyran,7-methoxy-2,2-dimethyl-

C12H14O2 (190.0994)


A member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2.

   

gamma-Terpineol

gamma-Terpineol

C10H18O (154.1358)


   

4-Hydroxyphenoxyacetic acid

4-Hydroxyphenoxyacetic acid

C8H8O4 (168.0423)


   

decanoyl-CoA

decanoyl-CoA

C31H54N7O17P3S (921.251)


A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid.

   

3-Uridylic acid

3-Uridylic acid

C9H13N2O9P (324.0359)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

5-Hydroxyvaleric Acid

5-HYDROXYPENTANOIC ACID

C5H10O3 (118.063)


An omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5.

   

H-Phg-OH

2-Aminophenylacetic acid

C8H9NO2 (151.0633)


   

BURIMAMIDE

BURIMAMIDE

C9H16N4S (212.1096)


D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents

   

Boc-Leu-OH.H2O

N-(tert-Butoxycarbonyl)-L-leucine

C11H21NO4 (231.1471)


   

(Hydroxymethyl)phosphonic acid

(Hydroxymethyl)phosphonic acid

CH5O4P (111.9925)


   

e-64

e-64

C15H27N5O5 (357.2012)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents

   

2,3-Dihydroxyindole

2,3-Dihydroxyindole

C8H7NO2 (149.0477)


   

1-sulfinylpropane

Propanethial S-oxide, (1Z)-

C3H6OS (90.0139)


   

2-Deoxyinosine triphosphate

2-Deoxyinosine triphosphate

C10H15N4O13P3 (491.9848)


COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

3-Oxohexanoyl-CoA

3-Oxohexanoyl-CoA

C27H44N7O18P3S (879.1676)


An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid.

   

3-methylbut-2-enoyl-CoA

3-methylbut-2-enoyl-CoA

C26H42N7O17P3S (849.1571)


An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid.

   

8Z,11Z,14Z-eicosatrienoyl-CoA

all-cis-icosa-8,11,14-trienoyl-CoA

C41H68N7O17P3S (1055.3605)


An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid.

   

Pteroic acid

4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

C14H12N6O3 (312.0971)


   

Ethyl L-tyrosinate

L-Tyrosine ethyl ester

C11H15NO3 (209.1052)


   

BOC-L-Asparagine

tert-Butoxycarbonylasparagine

C9H16N2O5 (232.1059)


   

3-Methylguanine

6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl-

C6H7N5O (165.0651)


A 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3.

   

Dihydroxyfumaric acid

2-Butenedioic acid,2,3-dihydroxy-, (2E)-

C4H4O6 (148.0008)


   

Cerebronic acid

2-Hydroxytetracosanoic acid

C24H48O3 (384.3603)


A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent.

   

Phospho-L-arginine

Nω-phospho-L-arginine

C6H15N4O5P (254.078)


   

formyl CoA

Formyl-CoA

C22H36N7O17P3S (795.1101)


An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid.

   

6-Lactoyltetrahydropterin

6-Lactoyl-5,6,7,8-tetrahydropterin

C9H13N5O3 (239.1018)


   

GDP-4-Keto-6-deoxymannose

GDP-4-Keto-6-deoxymannose

C16H23N5O15P2 (587.0666)


COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

(S)-3-Hydroxydecanoyl-CoA

(S)-3-Hydroxydecanoyl-CoA

C31H54N7O18P3S (937.2459)


A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid.

   

2,3,5-Trichlorobenzene-1,4-diol

2,3,5-Trichlorobenzene-1,4-diol

C6H3Cl3O2 (211.9199)


   

(S)-Ureidoglycolate

(S)-Ureidoglycolate

C3H6N2O4 (134.0328)


   

(S)-N-Methylcoclaurine

(S)-N-Methylcoclaurine

C18H21NO3 (299.1521)


The (S)-enantiomer of N-methylcoclaurine.

   

(R)-2-Methylpyrrolidine

(R)-2-Methyl-pyrrolidine

C5H11N (85.0891)


A 2-methylpyrrolidine that has (R)-configuration.

   

3-Ketovaleric acid

3-Oxopentanoic acid

C5H8O3 (116.0473)


   

Thalicarpine

Thalicarpine

C41H48N2O8 (696.341)


C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C932 - Vinca Alkaloid Compound C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent C1907 - Drug, Natural Product

   

1-Deoxy-D-xylulose

1-Deoxy-D-xylulose

C5H10O4 (134.0579)


   

O-Acetyl-L-homoserine

O-Acetyl-L-homoserine

C6H11NO4 (161.0688)


The O-acetyl derivative of L-homoserine.

   

(1R,2S)-1,2-Dihydronaphthalene-1,2-diol

(1R,2S)-cis-1,2-Dihydro-1,2-naphthalenediol

C10H10O2 (162.0681)


The cis-1,2-dihydronaphthalene-1,2-diol with a (1R,2S)-configuration.

   

alpha-Cyclocostunolide

alpha-Cyclocostunolide

C15H20O2 (232.1463)


   

19-Oxotestosterone

19-Oxotestosterone

C19H26O3 (302.1882)


   

5alpha-dihydrodeoxycorticosterone

5A-PREGNAN-21-OL-3-20-DIONE CRYSTALLINE

C21H32O3 (332.2351)


   

beta-cyclocostunolide

beta-cyclocostunolide

C15H20O2 (232.1463)


   

Udp-N-acetylglucosamine-enolpyruvate

Udp-N-acetylglucosamine-enolpyruvate

C20H29N3O19P2 (677.087)


   

7-Methylguanosine 5-phosphate

7-Methylguanosine 5-phosphate

C11H17N5O8P+ (378.0815)


   
   

4-amino-2-methyl-5-phosphooxymethylpyrimidine

(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE

C6H10N3O4P (219.0409)


An aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively.

   

Procyanidin B5

Procyanidin B5

C30H26O12 (578.1424)


A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6 in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao.

   

Diisopropylphosphate

Diisopropylphosphate

C6H15O4P (182.0708)


   

Tubulosine

Tubulosine

C29H37N3O3 (475.2835)


A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8 position.

   

(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

C7H6O7 (202.0114)


   

2-Methylpropanal O-methyloxime

2-Methylpropanal O-methyloxime

C5H11NO (101.0841)


   

N-(Carboxymethyl)-D-alanine

N-(Carboxymethyl)-D-alanine

C5H9NO4 (147.0532)


   
   

N-Hydroxytyrosine

N-Hydroxy-L-tyrosine

C9H11NO4 (197.0688)


   

Glycerophosphoglycerol

Glycerophosphoglycerol

C6H15O8P (246.0505)


   

3,6-Anhydro-D-galactose

3,6-Anhydro-D-galactose

C6H10O5 (162.0528)


   

beta-Alanyl-L-lysine

beta-Alanyl-L-lysine

C9H19N3O3 (217.1426)


   

N2-(Carboxyethyl)-L-arginine

N2-(Carboxyethyl)-L-arginine

C9H18N4O4 (246.1328)


   

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

C29H40O9 (532.2672)


D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

ascorbate 2-sulfate

ascorbate 2-sulfate

C6H8O9S (255.9889)


D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D009676 - Noxae > D000963 - Antimetabolites

   

Clavaminic acid

Clavaminic acid

C8H10N2O4 (198.0641)


   

(E)-2-Butenyl-4-methyl-threonine

(E)-2-Butenyl-4-methyl-threonine

C9H17NO3 (187.1208)


   

4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol

4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol

C15H12Cl2O2 (294.0214)


   

Proflavine

Proflavine

C13H11N3 (209.0953)


C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents

   

METHYL BETA-D-GLUCOPYRANOSIDE

METHYL β-D-GLUCOPYRANOSIDE HEMIHYDRATE

C7H14O6 (194.079)


   

4-HEPTYLPHENOL

4-N-HEPTYLPHENOL

C13H20O (192.1514)


   

ISOAMYL ACETATE

3-Methylbutyl acetate

C7H14O2 (130.0994)


The acetate ester of isoamylol.

   

3-Nitrophenol

m-Hydroxynitrobenzene

C6H5NO3 (139.0269)


   

Limonene oxide

(+)-limonene oxide

C10H16O (152.1201)


   

2,4-Quinolinediol

4-Hydroxyquinolin-2(1H)-one

C9H7NO2 (161.0477)


   

alpha1-Sitosterol

alpha1-Sitosterol

C30H50O (426.3861)


   

ent-7beta-Hydroxykaurenoic acid

ent-7alpha-Hydroxykaur-16-en-19-oic acid

C20H30O3 (318.2195)


   

[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine

[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine

C16H24N2O4 (308.1736)