Exact Mass: 268.1446088

Isomethiozin

C12H20N4OS (268.135775)

Diethylstilbestrol

4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Diethylstilbestrol is a synthetic estrogen that was developed to supplement a womans natural estrogen production. In 1971, the Food and Drug Administration (FDA) issued a Drug Bulletin advising physicians to stop prescribing DES to pregnant women because it was linked to a rare vaginal cancer in female offspring. Diethylstilbesterol is found in gram bean. Diethylstilbestrol is a synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens

Michlers ketone

Bis[4-(dimethylamino)phenyl]methanone

INTERNAL_ID 250; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9487 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9500; ORIGINAL_PRECURSOR_SCAN_NO 9498 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9534; ORIGINAL_PRECURSOR_SCAN_NO 9532 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9547; ORIGINAL_PRECURSOR_SCAN_NO 9546 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 2291 CONFIDENCE standard compound; INTERNAL_ID 8123 CONFIDENCE standard compound; INTERNAL_ID 4144

Equilin

Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D04041

Histidylleucine

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

Histidylleucine is a dipeptide composed of histidine and leucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 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.

4-METHYL-2,4-BIS(4-HYDROXYPHENYL)PENT-1-ENE

Phenol, 4,4-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

3-Methylcholanthrene

16-methylpentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13(20),14,16-nonaene

17-Dihydro Equilenin

17alpha-Dihydroequilenin

Oprea1_798169

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

Indanestrol

4,4-(2-Ethyl-1-butenylidene)diphenol

1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene

Methyldymron

N-methyl-N-phenyl-N-(2-phenylpropan-2-yl)carbamimidic acid

5,6-Cyclopenteno-1,2-benzanthracene

2,3-Dihydro-1H-benzo[a]cyclopent[h]anthracene

RIPAZEPAM

1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

Kamahine C

5,5-dihydroxy-4,4,8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2-oxolan]-3-en-2-one

Kamahine A is a constituent of honey from Weinmannia racemosa. Found in honey from Kamali (Weinmannia racemosa)

3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid is a urofuranic acid. Urofuranic acids are usually derived from furanoic acids, and have two carboxyl groups at the 3- and 4-positions of the furan ring.

Isoleucyl-Histidine

2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Isoleucyl-Histidine is a dipeptide composed of isoleucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Histidylisoleucine

(2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid

Histidylisoleucine is a dipeptide composed of histidine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 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.

Leucyl-Histidine

2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Leucyl-Histidine is a dipeptide composed of leucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Hesperaline

[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium

C14H22NO4+ (268.1548752)

Hesperaline is found in brassicas. Hesperaline is an alkaloid from seeds of damask violet (Hesperis matronalis Cruciferae

Estra-1,3,5,7,9-pentaene-3,17beta-diol

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaene-5,14-diol

4-Bis(2-hydroxyethyl)amino-L-phenylalanine

2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid

1,1-Bis(4-hydroxyphenyl)cyclohexane

4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

Histidinyl-Leucine

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoate

1-Methyl-1,2-dihydrobenzo[j]aceanthrylene

19-methylpentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1(20),2(11),3,5,7,9,12,14,16-nonaene

FPL 12924AA

2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoate

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoic acid

Estrogen

4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. (ChEBI). Estrogen is found in date and apricot. G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens

Pectinolide B

Laurencial

Papyracon B

[1aR-[1aalpha,3abeta,5E(S*),7alpha,7aS*]]-Tetrahydro-3a,7-dihydroxy-5-(2-hydroxypropylidene)-2,2-dimethyl-1H,5H-cyclopropa[c]benzofuran-4(3aH)-one

endoperoxide hormone G3

NSC 25433

N,N-Bis(phenethyl)urea

Papyracon C

[1aR-[1aalpha,3abeta,5E(R*),7a,7aS*]]-Tetrahydro-3a,7-dihydroxy-5-(2-hydroxypropylidene)-2,2-dimethyl-1H,5H-cyclopropa[c]benzofuran-4(3aH)-one

N,N-DIETHYL-N,N-DIPHENYLUREA

CHEMBL157966

Maybridge4_003751

ZINC4394490

Ramacemide

D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C78272 - Agent Affecting Nervous System D020011 - Protective Agents

Norpheniramine acetate

SCHEMBL9145559

12-Deoxy-Colletodiol

C14H20O5

NYKNLDBQDASCRB-UHFFFAOYSA-

2-Methyl-6-methoxy-4-phenyl-2,3-dihydro-3,3-dimethylbenzofuran

Bartanol

8a-hydroxy-7-methoxy-3,3,6,8,8-pentamethyl-1,2-benzodioxin-5-one

Salviolone

9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl-

Salviolone is a natural product found in Salvia miltiorrhiza and Salvia paramiltiorrhiza with data available.

butyl 5-[(1R)-1-hydroxyethyl]-gamma-oxofuran-2-butanoate

FB3

C18H20O2

1-methoxy-5R,10S-agroclavine

bartallol

SCHEMBL6233568

SCHEMBL6229521

(+-)-(2Xi,3aXi)-2-Methoxy-(3ar,7at)-hexahydro-spiro[cyclopropan-1,2-indan]-2r,3c-dicarbonsaeure|(+-)-(2Xi,3aXi)-2-methoxy-(3ar,7at)-hexahydro-spiro[cyclopropane-1,2-indan]-2r,3c-dicarboxylic acid

Wasabidienone A

(+)-integrasone|integrasone

SCHEMBL20825151

N-methyl-2-(methylamino)-N-(2-phenylethyl)benzamide

7-isobutyryloxy-8,9-dihydroxythymol

(1S,2Z,4S)-1-butyl-4-hydroxy-4-[(2S)-5-oxo-2,5-dihydrofuran-2-yl]but-2-en-1-yl acetate|5S-[(4S-acetyloxy)-(1S-hydroxy)-2Z-octenyl]-2(5H)-furanone|pectinolide H

Salvinone

alcyopterosin K

C17H20N2O

2,2-Dimethyl-4-(hydroxymethyl)-5-(2-chloroethyl)-6-(hydroxymethyl)indan

5-(prop-1-enyl)-5-propyl-2,2 -dihydroxybiphenyl

3-hydroxy-5-methoxy-2,4-dimethyl-4-(2-methylbutyryloxy)-2,5-cyclohexadien-1-one

1b-Ethyl-1a,1b,3,4,8c,9,10,10a-octahydro-2H-oxireno(4,5-b(pyrido(3,2-c(carbazole

butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propionate

4-acetyl-2-[(1E)-5-hydroxyhex-1-en-1-yl]-5-methoxy-2-methylfuran-3(2H)-one|huaspenone B

pestalotioprolide B

N1C=C(C2=CC=CC=C12)C=C1C(N(C(N1C)=N/C)C)=O

3-methoxy-1,5-diphenylpentan-1-one

coibacin D

3-hydroxyillifunone B

CHEMBL2386317

Dasycarpidone

(?)-phenylethyl-8-O-alpha-L-rhamnopyranoside

5-(5-carboxymethyl-2-oxocyclopentyl)-3-pentenyl acetate

huaspenone B

Chenopodolan A

1alpha-chloro-2beta-hydroxyeremophil-7(11),9-dien-8-one

henrylactone F

pezizolide C

Xochitlolone

Sphaelactone A

11-Deoxy-Colletodiol

(3Z,9Z)-7-chloro-6-hydroxy-12-oxo-pentadeca-3,9-dien-1-yne

3-hydroxy-5-methoxy-2,6-dimethyl-6-(2-methylbutyryloxy)-2,4-cyclohexadien-1-one

Atylosol

WDHSIBDVOVMUBZ-UHFFFAOYSA-

3,4-dimethyl-5-carboxyethyl-2-furanpentanoic acid

7,8-Dihydroxy-isobutyryl-thymol

[1,1-Biphenyl]-2,2-diol, 5-(2-propenyl)-5-propyl-

8,9-Dihydroxy-10-isobutyryloxythymol

3-hydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Acetic acid 3-(3,4,5-trimethoxyphenyl)propyl ester

(E)-4,4-dihydroxy-7-en-8,8-lignan

Heudelotine

(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one

Heudelotine is a natural product found in Jatropha curcas and Ricinodendron heudelotii with data available.

Diethylstilbestrol

Diethylstilbestrol (Stilbestrol)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 4237 CONFIDENCE standard compound; INTERNAL_ID 4161

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-02!3,6-diphenylcyclohexane-1,2-diol

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol

NPE_269.1647_12.5

CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1105

REMACEMIDE

3,6-diphenylcyclohexane-1,2-diol

1,3-diethyldiphenylurea

N,N-DIETHYL-N,N-DIPHENYLUREA

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1062

3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

2-(Cyclohexylmethylsulfamoyl)aniline

2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide

CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9150; ORIGINAL_PRECURSOR_SCAN_NO 9149 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9156; ORIGINAL_PRECURSOR_SCAN_NO 9152 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9179; ORIGINAL_PRECURSOR_SCAN_NO 9178 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9206; ORIGINAL_PRECURSOR_SCAN_NO 9204 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9228; ORIGINAL_PRECURSOR_SCAN_NO 9225 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9193; ORIGINAL_PRECURSOR_SCAN_NO 9192

3,6-diphenylcyclohexane-1,2-diol_major

3,6-diphenylcyclohexane-1,2-diol_minor

EQUILIN_major

Dihydroxymelphalan

Dihydroxy Melphatalan-d8

His Ile

His Leu

Ile His

Leu His

5,8,11,14-Octadecatetraynoic acid

His-ile

2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

His-leu

2-(2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

A dipeptide formed from L-histidine and L-leucine residues.

Ile-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanoic acid

A dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage.

Leu-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

A dipeptide formed from L-leucine and L-histidine residues.

Hesperaline

{2-[(3,4-dimethoxyphenyl)carbonyloxy]ethyl}trimethylazanium

C14H22NO4 (268.1548752)

Kamahine C

5,5-dihydroxy-4,4,8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2-oxolan]-3-en-2-one

DMABA-d6 NHS ester

C13H8D6N2O4 (268.133015468)

FA 18:8

Octadeca-15,17-(E)-dien-9,11,13-triynoic acid

CMPentylF

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

FA 14:4;O3

1R,2R,2E)-2-(5-methoxy-5-oxo-2- penten-1-yl)-3-oxo-cyclopentaneacetic acid methyl ester

Hippulin

14-isoestra-1,3,5(10),8-tetraen-3-ol-17-one

alcyopterosin K

C15H21O2Cl (268.1229996)

4-(2,2-DIETHOXY-ETHOXY)-BENZOIC ACID METHYL ESTER

1-(3-BENZYLOXY-PHENYL)-PIPERAZINE

1-(4-phenylmethoxyphenyl)piperazine

(4-CHLORO-BENZYL)-(3-MORPHOLIN-4-YL-PROPYL)-AMINE

Phosphonic acid,P-(3,3-diethoxypropyl)-, diethyl ester

C11H25O5P (268.143953)

chloride standard

C14H18F2N2O (268.1387122)

TRANS-2,3-DIFLUORO-1-METHOXY-4-(4-PROPYL-CYCLOHEXYL)-BENZENE

C16H22F2O (268.1638626)

1-ethoxy-4-(4-ethylcyclohexyl)-2,3-difluorobenzene

C16H22F2O (268.1638626)

3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine

C14H16N6 (268.1436376)

Phenol,4-(3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)-

(2-CHLORO-5-METHYL-PHENOXY)-ACETICACID

tert-Butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

N-[3-[ethyl(phenylmethyl)amino]phenyl]acetamide

3,4,5-Triethoxybenzohydrazide

C13H17FN2O3 (268.12231440000005)

N-[3-Fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine methyl ester

4-(TERT-BUTYL)-2-METHYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID

tert-butyl 3-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

C12H24N2OSi2 (268.14270939999994)

1,3-bis(3-cyanopropyl)tetramethyldisiloxane

(2,4-Di-tert-butoxypyrimidin-5-yl)boronic acid

C12H21BN2O4 (268.1594296)

Deanol acetamidobenzoate

2-DIMETHYLAMINOETHANOL-p-ACETAMIDO-BENZOATE

C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant

(1Z,3Z)-1,4-DIIODO-2,3-DIMETHYL-BUTA-1,3-DIENE

(1S,2S)-(-)-N-(4-TOLUENESULPHONYL)-1,2-DIAMINOCYCLOHEXANE

3-(Di-tert-butylphosphino)propane-1-sulfonic acid

C11H25O3PS (268.126195)

1-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

C19H21F (268.1627198)

Methyl 3-O-benzyl-a-L-rhamnopyranoside

ETHYL 3,4,5-TRIMETHOXYPHENYL PROPIONATE

N-ETHYL-N-METHYL-3-(PYRROLIDIN-3-YL)BENZAMIDE HYDROCHLORIDE

ethyl 2-amino-4-(2-cyclopentylethyl)-1,3-thiazole-5-carboxylate

2-butoxy-2-phenylacetophenone

CIS-1,4-DIBENZYLOXY-2-BUTENE

3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol

Benzenesulfonamide,4-amino-N-cyclohexyl-N-methyl-

1-dodecanesulfonyl chloride

C12H25ClO2S (268.12637)

5-(Hexamethyleneimin-1-yl)-2-methylsulfonylaniline

3-(3-Methylpiperidin-1-yl)-4-methylsulfonylaniline

2,5-Diiodopyridin-3-ol

tert-butyl N-[(5,6-dimethoxypyridin-2-yl)methyl]carbamate

2-METHYLIDENE-1,4-DIMORPHOLINOBUTANE-1,4-DIONE

4-(1,1-Difluoroethyl)phenylboronic Acid Pinacol Ester

C14H19BF2O2 (268.1446088)

tert-butyl 1,3-dioxo-2,7-diazaspiro[4.5]decane-7-carboxylate

C13H17FN2O3 (268.12231440000005)

[2-(4-fluoro-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester

Benzenebutanoic acid, a-phenyl-, ethyl ester

m-PEG5-SH

C11H24O5S (268.1344374)

1-[4-(3-METHYL-4-ISOPROPYL-PHENOXY)-PHENYL]-ETHANONE

1-[4-(3-TERT-BUTYL-PHENOXY)-PHENYL]-ETHANONE

Enfuvirtide

Benzene,(2,3-diphenyl-1-cyclopropen-1-yl)-

2-benzhydryloxyoxane

2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno-[2,3-c]pyridine-3-carboxylic acid ethyl ester

4-(4-Thiazolyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester

2-(BENZYLOXY)-5-(TERT-BUTYL)BENZALDEHYDE

diethyl 1-amino-3-isopropyl-1H-pyrrole-2,4-dicarboxylate

Cyclohexyl(diphenyl)phosphine

C18H21P (268.1380796)

3,4,4-trimethyl-1-(4-methylphenyl)sulfonylimidazolidine

(4-Pentyl-4-biphenylyl)boronic acid

2-Methylnaphthalene-1-boronic Acid Pinacol Ester

C15H21FO3 (268.14746479999997)

3-Fluoro-4-(octyloxy)benzoic acid

benzo-15-crown-5

2,5,11,14-tetraoxa-8-azoniabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C14H22NO4 (268.1548752)

2-Methyl-1,4-bis(trimethylsiloxy)benzene

C13H24O2Si2 (268.1314764)

4-octyloxybenzoyl chloride

N-Phenyldiethanolamine 2-pyridylboronate

C15H17BN2O2 (268.1383012)

tert-Butyl 3-(thien-2-yl)piperazine-1-carboxylate, 1-(tert-Butoxycarbonyl)-3-(thien-2-yl)piperazine

(Z)-4,4-(hex-3-ene-3,4-diyl)diphenol

2-(4-ETHOXY-PHENYL)-6-METHYL-2H-BENZOTRIAZOL-5-YLAMINE

4,4-ethylenedipiperidine dihydrochloride

C12H26Cl2N2 (268.1472936)

TRANS-N-P-TOLYLSULFONYL-1,2-DIAMINOCYCLOHEXANE

4-(4-n-Pentylphenyl)benzoic acid

ethyl prop-2-enoate,N-(hydroxymethyl)-2-methylprop-2-enamide,prop-2-enenitrile

7-(4-METHOXYPHENYL)-5,6-DIMETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

Vindeburnol

4-[(4-ethoxyphenyl)iminomethyl]-N,N-dimethylaniline

1-Ethyl-4-[(4-methylphenyl)sulfonyl]piperazine

benzoin isobutyl ether

1-(2-BENZO[1,3]DIOXOL-5-YL-IMIDAZO[1,2-A]PYRIDIN-3-YLMETHYL)-PIPERIDINE-4-CARBOXYLICACID

N-Ethyl-N-methyl-3-(3-pyrrolidinyl)benzamide hydrochloride (1:1)

(R)-2-Methyl-1,1-binaphthalene

cis-3-(Boc-aMino)-5-(trifluorMethyl)piperidine

tert-butyl N-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamate

5-Cyanoindole-2-boronic acid, pinacol ester

C15H17BN2O2 (268.1383012)

Phenanthrene,9-methyl-10-phenyl-

4,4,5,5-Tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane

4,4,5,5-Tetramethyl-2-(naphthalen-2-ylmethyl)-1,3,2-dioxaborolane

C13H17FN2O3 (268.12231440000005)

methyltris(2-methoxyethoxy)silane

C10H24O6Si (268.1342084)

ethyl N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

(1R,2R)-(+)-N-(4-TOLUENESULPHONYL)-1,2-DIAMINOCYCLOHEXANE

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

C15H17BN2O2 (268.1383012)

trendione

4-[(2S)-2-Methylbutyl]-[1,1-biphenyl]-4-carboxylic acid

4-METHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)BENZENESULFONAMIDE

1-METHYL-3,4-DIHYDROSPIRO[CHROMENE-2,4-PIPERIDIN]-4-AMINE HYDROCHLORIDE

tert-Butyl-4-(methyl)biphenyl-2-carboxylate

4-Acetylamino-2-(bis(2-hydroxyethyl)amino)anisole

N-(3-(DIETHYLAMINO)PHENYL)BENZAMIDE

1-tert-Butyl 4-methyl 4-cyanopiperidine-1,4-dicarboxylate

7-Oxabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[(4-methyl-1-piperazinyl)carbonyl]-, (1R,4S)-rel-

D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor

Ornithine phenylacetate

C78275 - Agent Affecting Blood or Body Fluid

1,2-Dinaphthylmethane

5-methyl-N-(4,5,6-trimethylpyrimidin-2-yl)-1,3-benzoxazol-2-amine

C16H17BO3 (268.12706820000005)

4-[(3-Methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane

Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester

C16H17BO3 (268.12706820000005)

2-Amino-7-[2-(2-hydroxy-1-hydroxymethyl-ethylamino)-ethyl]-1,7-dihydro-purin-6-one

C10H16N6O3 (268.1283826)

N-Methyl-N-[3-phenyl-3-(2-pyridinyl)propyl]acetamide

3,6-Diphenylcyclohexan-1,2-diol

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

Histidylleucine zwitterion

C12H20N4O3+2 (268.15353300000004)

L-lysine-p-nitroanilide

(2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoate

6-Dehydroestrone

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

H-Leu-his-OH

17alpha-Dihydroequilin

17alpha-Dihydroequilenin

Cyanotriphenylborate

C19H15BN- (268.129748)

2-(3,3-Diphenylpropylamino)acetamide

Dihydroxy Melphatalan-d8

4-Bis(2-hydroxyethyl)amino-L-phenylalanine

D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds

N-butylharmine

A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity.

N-(1,8-dimethyl-3-pyrazolo[3,4-b]quinolinyl)propanamide

2-tert-butyl-N-(phenylmethyl)-4-pyridinecarboxamide

3-(2-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol

4,6-dimethyl-N-[(E)-1-phenylethylideneamino]pyrimidine-2-carboxamide

N-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-amine

(2R,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile

N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide

(9R,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

N-ethyl-N-(4-ethylphenyl)-7H-purin-1-ium-6-amine

C15H18N5+ (268.1562128)

4-Tert-butylbenzyl benzoate

(R)-2-Methylbutyric acid (S)-1,5-dimethyl-2-oxo-4-methoxy-6-hydroxy-3,5-cyclohexadienyl ester

Histidylleucine

Methyldymron

2,3-Dihydro-1H-benzo(a)cyclopent(H)anthracene

4,4-Cyclohexylidenebisphenol

1,1-Bis(4-hydroxyphenyl)cyclohexane

His-Leu zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3.

3-methylcholanthrene

Histidylisoleucine

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

isoleucylhistidine

Histidinyl-Leucine

Hesperaline

C14H22NO4+ (268.1548752)

3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(E)-octadeca-15,17-dien-9,11,13-triynoic acid

Carboxymethylpentylfuranpropanoic acid

3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)

new_metabolite-834158

C14H20O5 (268.131067)

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid

3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

C14H20O5 (268.131067)

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione

2-methyl-6-(2-phenylethoxy)oxane-3,4,5-triol

(2s,3s)-2-[(1z,3s)-3-hydroxyhept-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl acetate

(1s,2s,3r)-3-acetyl-2-(4-carboxy-4-methylbut-3-en-1-yl)-2-methylcyclobutane-1-carboxylic acid

10-hydroxy-4,4,8-trimethyl-1h,2h,3h-cyclohepta[a]naphthalen-9-one

{4-[(2r)-1,2-dihydroxypropan-2-yl]-3-hydroxyphenyl}methyl 2-methylpropanoate

2-{[(2s)-2-(pyridin-3-yl)piperidin-1-yl]methyl}phenol

(3r,4as,6r)-6,8-dihydroxy-3-(4-oxopentyl)-3,4,4a,5,6,7-hexahydro-2-benzopyran-1-one

(2s)-4-acetyl-2-[(1e,5s)-5-hydroxyhex-1-en-1-yl]-5-methoxy-2-methylfuran-3-one

michler's ketone

4-[4-(4-hydroxyphenyl)-2,3-dimethylbut-1-en-1-yl]phenol

(2z,5e)-5-(1h-indol-3-ylmethylidene)-1,3-dimethyl-2-(methylimino)imidazolidin-4-one

(11s)-5-hydroxy-6,12,12-trimethyltricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6,14-pentaen-9-one

(2s,7r)-11-methoxy-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

methyl 2-hydroxy-3-[4-hydroxy-2,5-bis(prop-1-en-1-yl)oxolan-3-ylidene]propanoate

(3r,4r,5s,6s)-4-[(2r,3r)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol

4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one

4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-hexahydronaphtho[2,3-b]oxiren-2-one

2-[(2r,4ar,8r,8ar)-8,8a-dihydroxy-4a,8-dimethyl-hexahydro-1h-naphthalen-2-yl]prop-2-enoic acid

(1s,2r,3r,5r,8s)-3-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyltricyclo[4.4.0.0²,⁸]decan-7-one

(3s,3as,5ar,6r,9s,9as,9bs)-6-hydroxy-9-(hydroxymethyl)-3,5a-dimethyl-decahydronaphtho[1,2-b]furan-2-one

2-isopropyl-5,8-dimethyl-11,12-dioxatricyclo[5.3.2.0¹,⁵]dodec-9-ene-8-peroxol

methyl (2r)-2-hydroxy-3-[(2r,3e,4s,5s)-4-hydroxy-2,5-bis[(1e)-prop-1-en-1-yl]oxolan-3-ylidene]propanoate

1,4-dimethyl (2z)-2-methyl-3-[(1e)-oct-1-en-1-yl]but-2-enedioate

(1r,2r,5r,7s,8r)-2-isopropyl-5,8-dimethyl-11,12-dioxatricyclo[5.3.2.0¹,⁵]dodec-9-ene-8-peroxol

4-[2-(4-hydroxy-2-methyl-5-oxooxolan-2-yl)ethyl]-3-propyl-5h-furan-2-one

(5r,6r,7r,9s,10s)-6,9-dihydroxy-7-(2-hydroxypropan-2-yl)-3,10-dimethylspiro[4.5]dec-3-en-2-one

butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate

(4ar,5s,7r,8r)-8-chloro-7-hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-5,6,7,8-tetrahydro-4h-naphthalen-2-one

(3r,3as,5ar,6r,9s,9as,9bs)-6,9-dihydroxy-3,5a,9-trimethyl-octahydro-3h-naphtho[1,2-b]furan-2-one

(3r,3as,6r,6as,9r,10r,10as)-9,10-dihydroxy-3,6,9-trimethyl-octahydro-3h-naphtho[4a,4-b]furan-2-one

1-(4-hydroxy-3-methoxyphenyl)-3,5-octane-diol

1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol; AC1NSWME

{"Ingredient_id": "HBIN001481","Ingredient_name": "1-(4-hydroxy-3-methoxyphenyl)-3,5-octane-diol","Alias": "1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol; AC1NSWME","Ingredient_formula": "C15H24O4","Ingredient_Smile": "CCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15882","TCMID_id": "10447","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

1α,4α-dihydroxyeudesman-5α,6β,7α,11βh-12,6-olide

{"Ingredient_id": "HBIN002294","Ingredient_name": "1\u03b1,4\u03b1-dihydroxyeudesman-5\u03b1,6\u03b2,7\u03b1,11\u03b2h-12,6-olide","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "CC1C2CCC3(C(CCC(C3C2OC1=O)(C)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5890","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

1-oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanol formyl ester]-cyclohexane

{"Ingredient_id": "HBIN002942","Ingredient_name": "1-oxo-2\u03b2-[3-butanone]-3\u03b1-methyl-6\u03b2-[2-propanol formyl ester]-cyclohexane","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "CC1CCC(C(=O)C1CCC(=O)C)C(C)COC=O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16287","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

3α-hydroxyilicicacid

{"Ingredient_id": "HBIN007953","Ingredient_name": "3\u03b1-hydroxyilicicacid","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10223","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

3-oxo-11,12,13-trihydroxy-eudesm-4-ene

{"Ingredient_id": "HBIN009393","Ingredient_name": "3-oxo-11,12,13-trihydroxy-eudesm-4-ene","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "CC1=C2CC(CCC2(CCC1=O)C)C(CO)(CO)O","Ingredient_weight": "268.35 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16421","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5320341","DrugBank_id": "NA"}

4α,5α-epoxy-6α-hydroxy amorphan-12-oicacid

{"Ingredient_id": "HBIN010187","Ingredient_name": "4\u03b1,5\u03b1-epoxy-6\u03b1-hydroxy amorphan-12-oicacid","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "CC1CCC(C2(C1CCC3(C2O3)C)O)C(C)C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7107","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

5β-hydroxyilicicacid

{"Ingredient_id": "HBIN011476","Ingredient_name": "5\u03b2-hydroxyilicicacid","Alias": "NA","Ingredient_formula": "C15H24O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10224","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

7,8-dihydroxy-isobutyryl-thymol

{"Ingredient_id": "HBIN012986","Ingredient_name": "7,8-dihydroxy-isobutyryl-thymol","Alias": "NA","Ingredient_formula": "C14H20O5","Ingredient_Smile": "CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5920","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

methyl (2r,5r,6r)-5-hydroxy-2-[(1s,2e)-1-hydroxybut-2-en-1-yl]-6-[(1e)-prop-1-en-1-yl]-5,6-dihydro-2h-pyran-3-carboxylate

1-[(1r,2r,4ar,6s,8as)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1h-naphthalen-1-yl]-3-hydroxypropan-1-one