Exact Mass: 188.06847019999998
Exact Mass Matches: 188.06847019999998
Found 500 metabolites which its exact mass value is equals to given mass value 188.06847019999998,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
3-Butylidene-1(3H)-isobenzofuranone
(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. (Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].
1-Hydroxy-2-naphthoic acid
1-Hydroxy-2-naphthoic acid is an endogenous metabolite.
Plumbagin
Plumbagin, also known as 5-hydroxy-2-methyl-1,4-naphthoquinone or 2-methyljuglone, is a member of the class of compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Plumbagin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Plumbagin can be found in black walnut, common walnut, japanese persimmon, and persimmon, which makes plumbagin a potential biomarker for the consumption of these food products. Plumbagin is named after the plant genus Plumbago, from which it was originally isolated. It is also commonly found in the carnivorous plant genera Drosera and Nepenthes. It is also a component of the black walnut drupe . D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents D006401 - Hematologic Agents > D000925 - Anticoagulants D000970 - Antineoplastic Agents D002317 - Cardiovascular Agents D007155 - Immunologic Factors Plumbagin (2-Methyljuglone) is a naphthoquinone isolated from Plumbago zeylanica, exhibits anticancer and antiproliferative activities[1]. Plumbagin (2-Methyljuglone) is a naphthoquinone isolated from Plumbago zeylanica, exhibits anticancer and antiproliferative activities[1].
3-Hydroxy-2-naphthoate
CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4370; ORIGINAL_PRECURSOR_SCAN_NO 4369 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4410; ORIGINAL_PRECURSOR_SCAN_NO 4409 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4389; ORIGINAL_PRECURSOR_SCAN_NO 4388 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4390; ORIGINAL_PRECURSOR_SCAN_NO 4389 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8941; ORIGINAL_PRECURSOR_SCAN_NO 8939 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9011; ORIGINAL_PRECURSOR_SCAN_NO 9007 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4419; ORIGINAL_PRECURSOR_SCAN_NO 4418 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8996; ORIGINAL_PRECURSOR_SCAN_NO 8992 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8968; ORIGINAL_PRECURSOR_SCAN_NO 8964 CONFIDENCE standard compound; INTERNAL_ID 846; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4369; ORIGINAL_PRECURSOR_SCAN_NO 4368
Tabtoxinine-delta-lactam
C7H12N2O4 (188.07970319999998)
A delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6.
N-Acetylglutamine
C7H12N2O4 (188.07970319999998)
N-Acetyl-L-glutamine (NAcGln) or N-Acetylglutamine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylglutamine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylglutamine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-glutamine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\% of all human proteins and 68\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT‚Äôs (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylglutamine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free glutamine can also occur. In particular, N-Acetylglutamine can be biosynthesized from L-glutamine and acetyl-CoA by the enzyme glutamine N-acyltransferase (EC 2.3.1.68). Excessive amounts N-acetyl amino acids including N-acetylglutamine (as well as N-acetylglycine, N-acetylserine, N-acetylmethionine, N-acetylglutamate, N-acetylalanine, N-acetylleucine and smaller amounts of N-acetylthreonine, N-acetylisoleucine, and N-acetylvaline) can be detected in the urine with individuals with acylase I deficiency, a genetic disorder (PMID: 16465618). Aminoacylase I is a soluble homodimeric zinc binding enzyme that catalyzes the formation of free aliphatic amino acids from N-acetylated precursors. In humans, Aminoacylase I is encoded by the aminoacylase 1 gene (ACY1) on chromosome 3p21 that consists of 15 exons (OMIM 609924). Individuals with aminoacylase I deficiency will experience convulsions, hearing loss and difficulty feeding (PMID: 16465618). ACY1 can also catalyze the reverse reaction, the synthesis of acetylated amino acids. Many N-acetylamino acids, including N-acetylglutamine are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-acetylglutamine can be used for parenteral nutrition as a source of glutamine since glutamine is too unstable whereas N-acetylglutamine is very stable. In patients treated with aminoglycosides and/or glycopeptides, an elevation of N-acetylglutamine in urine suggests renal tubular injury. N-Acetylglutamine (GIcNAc) is a modified amino acid (an acetylated analogue of glutamine), a metabolite present in normal human urine. The decomposition products of GIcNAc have been identified by NMR and HPLC-MS as N-acetyl-L-glutamic acid, N-(2,6-dioxo-3-piperidinyl) acetamide, pyroglutamic acid, glutamic acid, and glutamine. GIcNAc is used for parenteral nutrition as a source of glutamine, since glutamine is too unstable, but GIcNAc is very stable. In patients treated with aminoglycosides and/or glycopeptides, elevation GIcNAc in urine suggests renal tubular injury. High amounts of N-acetylated amino acids (i.e.: N-Acetylglutamine) were detected patient with aminoacylase I deficiency (EC 3.5.1.14, a homodimeric zinc-binding metalloenzyme located in the cytosol), a novel inborn error of metabolism. (PMID: 15331932, 11312773, 7952062, 2569664, 16274666) [HMDB] C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant Aceglutamide (α-N-Acetyl-L-glutamine) is a psychostimulant and nootropic, used to improve memory and concentration[1].
Isoplumbagin
Isoplumbagin is found in nuts. Isoplumbagin is a constituent of Juglans regia (walnut) and Juglans nigra (black walnut). Constituent of Juglans regia (walnut) and Juglans nigra (black walnut). Isoplumbagin is found in nuts.
Tetrahydro-2,5-furan-diacetic acid
Tetrahydro-2,5-furan-diacetic acid belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups
Trigoforin
Constituent of Trigonella foenum-graecum (fenugreek). Trigoforin is found in herbs and spices and fenugreek. Trigoforin is found in fenugreek. Trigoforin is a constituent of Trigonella foenum-graecum (fenugreek)
(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one
(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one is found in brassicas. (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one is an alkaloid from brassicas inoculated with Pseudomonas cichorii. Alkaloid from brassicas inoculated with Pseudomonas cichorii. (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one is found in brassicas.
(E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone
3-(2-methylpropylidene)-1(3h)-isobenzofuranone is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-(2-methylpropylidene)-1(3h)-isobenzofuranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(2-methylpropylidene)-1(3h)-isobenzofuranone can be found in wild celery, which makes 3-(2-methylpropylidene)-1(3h)-isobenzofuranone a potential biomarker for the consumption of this food product. (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone is found in green vegetables. (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone is a odorous constituent of celer
(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne
(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne is found in herbs and spices. (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne is isolated from roots of Chrysanthemum coronarium (chop-suey greens
Glycylhydroxyproline
C7H12N2O4 (188.07970319999998)
Glycylhydroxyproline is likely a proteolytic breakdown product of collagen. It 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 the formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. It is found in urine (PMID: 3782411). A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of collagen. [HMDB]
N-(2,5-Dihydroxyphenyl)pyridinium(1+)
C11H10NO2+ (188.07115000000002)
N-(2,5-Dihydroxyphenyl)pyridinium(1+) is found in fruits. N-(2,5-Dihydroxyphenyl)pyridinium(1+) is isolated from the leaves of Punica granatum (pomegranate). Isolated from the leaves of Punica granatum (pomegranate). N-(2,5-Dihydroxyphenyl)pyridinium(1+) is found in fruits.
Allyl cinnamate
Allyl cinnamate is a flavouring agent. Flavouring agent
gamma-Glutamylacetamide
C7H12N2O4 (188.07970319999998)
H-Hyp-gly-OH
C7H12N2O4 (188.07970319999998)
4',5'-Dihydropsoralen
4,5-dihydropsoralen is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. 4,5-dihydropsoralen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4,5-dihydropsoralen can be found in fig, which makes 4,5-dihydropsoralen a potential biomarker for the consumption of this food product.
(E)-Butylidene phthalide
(e)-butylidene phthalide, also known as 3-butylidene-1(3h)-isobenzofuranone, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate
2-amino-3,7-dideoxy-d-threo-hept-6-ulosonate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-amino-3,7-dideoxy-d-threo-hept-6-ulosonate can be found in a number of food items such as celeriac, muskmelon, pulses, and grapefruit, which makes 2-amino-3,7-dideoxy-d-threo-hept-6-ulosonate a potential biomarker for the consumption of these food products.
Plumbagin
Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone. Plumbagin is a compound investigated for its anticancer activity. It has been found that it inactivates the Akt/NF-kB, MMP-9 and VEGF pathways. Plumbagin is a natural product found in Drosera slackii, Diospyros hebecarpa, and other organisms with data available. Synthetic Plumbagin PCUR-101 is a synthetic form of the plant-derived medicinal agent, plumbagin, with potential antineoplastic activity. Plumbagin may act by inhibiting the expression of protein kinase C epsilon (PKCe), signal transducers and activators of transcription 3 phosphorylation (Stat3), protein kinase B (AKT), and certain epithelial-to-mesenchymal transition (EMT) markers, including vimentin and slug. This results in possible inhibition of proliferation in susceptible tumor cells. PKCe, Stat3, AKT, and the EMT markers vimentin and slug have been linked to the induction and progression of prostate cancer. A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents D006401 - Hematologic Agents > D000925 - Anticoagulants D000970 - Antineoplastic Agents D002317 - Cardiovascular Agents D007155 - Immunologic Factors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.955 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.957 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.960 Plumbagin (2-Methyljuglone) is a naphthoquinone isolated from Plumbago zeylanica, exhibits anticancer and antiproliferative activities[1]. Plumbagin (2-Methyljuglone) is a naphthoquinone isolated from Plumbago zeylanica, exhibits anticancer and antiproliferative activities[1].
2-(prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-carbaldehyde
3-Butylidene-1(3H)-isobenzofuranone
(Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].
2-Methyl-7,8-dihydro-6H-indeno<4,5-b>thiophen|2-Methyl-7,8-dihydro-6H-indeno[4,5-b]thiophen
1,8-Decadiene-3,6-diyn-5-ol-(Z)-form-Ac|5-acetoxy-deca-1,8Z-diene-3,6-diyne
(-)-(R)-2-(4-hydroxy-2-oxoindolin-3-yl)acetonitrile
1-Alcohol-4-Hydroxy-3-(3-methyl-3-buten-1-ynyl)benzoic acid enzoic acid|4-hydroxy-3-(3-methylbut-3-en-1-ynyl)benzyl alcohol|eutypinol
methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
N-Acetyl-glutamine; AIF; CE0; CorrDec
C7H12N2O4 (188.07970319999998)
N-Acetyl-glutamine; AIF; CE10; CorrDec
C7H12N2O4 (188.07970319999998)
N-Acetyl-glutamine; AIF; CE30; CorrDec
C7H12N2O4 (188.07970319999998)
N-Acetyl-glutamine; AIF; CE0; MS2Dec
C7H12N2O4 (188.07970319999998)
N-Acetyl-glutamine; AIF; CE10; MS2Dec
C7H12N2O4 (188.07970319999998)
N-Acetyl-glutamine; AIF; CE30; MS2Dec
C7H12N2O4 (188.07970319999998)
Aceglutamide
C7H12N2O4 (188.07970319999998)
C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant Aceglutamide (α-N-Acetyl-L-glutamine) is a psychostimulant and nootropic, used to improve memory and concentration[1].
(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one
N-(2,5-Dihydroxyphenyl)pyridinium(1+)
C11H10NO2+ (188.07115000000002)
2,3-Dimethyl-2,3-butanediamine Dihydrochloride
C6H18Cl2N2 (188.08469680000002)
(L)-2-DIAZOACETYL-PYRROLIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER
1-(2-AMINO-PHENYL)-PIPERIDINE-4-CARBOXYLICACIDETHYLESTER
2-Propeneperoxoic acid,3-carboxy-, 1-(1,1-dimethylethyl) ester, (2Z)-
3-(2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)PROPANENITRILE
2-(AMINOMETHYL)-N,N-DIMETHYLPYRIMIDIN-5-AMINE HYDROCHLORIDE
7-METHYL-1,5-DIOXO-1,2,3,5-TETRAHYDROINDOLIZINE-6-CARBONITRILE
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
Piperazin-2-ylmethanol dihydrochloride
C5H14Cl2N2O (188.04831339999998)
3-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-7-carbonitrile
2,2,2-TRIFLUORO-1-PYRIDIN-3-YLETHYLAMINE HYDROCHLORIDE
3-(Aminomethyl)-4,6-dimethylpyridin-2(1H)-one dihydrochloride
3-fluoro-4-methylbenzamidine hydrochloride
C8H10ClFN2 (188.05165019999998)
2(3H)-Furanone,dihydro-3-methylene-5-(phenylmethyl)-
(S)-2-Acetamido-5-amino-5-oxopentanoic acid
C7H12N2O4 (188.07970319999998)
2,2-Difluoro-2-(4-methoxyphenyl)ethanol
C9H10F2O2 (188.06488240000002)
METHYL 2,5-DIHYDRO-2,5-DIMETHOXY-2-FURANCARBOXYLATE
3-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,4-dihydropyrazin-2-one
N1,N1-DIETHYLETHANE-1,2-DIAMINE DIHYDROCHLORIDE
C6H18Cl2N2 (188.08469680000002)
6-(METHYLAMINO)PYRIDIN-3-YLBORONIC ACID HYDROCHLORIDE
C6H10BClN2O2 (188.05238200000002)
(R)-1-(3,5-DIFLUOROPYRIDIN-2-YL)-2-METHOXYETHANAMINE
3-(Trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine
(E)-4-(2-(CHLOROPHENYL)ETHENYL-2,6-BIS(1,1-DIMETHYLETHYL)PYRRILIUMSALT
3,3-bis-aminomethyl-oxetane dihydrochloride
C5H14Cl2N2O (188.04831339999998)
1H-Benzimidazole-4,7-dione,2-ethenyl-1-methyl-(9CI)
5-FLUORO-2-METHYL-BENZAMIDINEHYDROCHLORIDE
C8H10ClFN2 (188.05165019999998)
4-amidino-N-nitroso-1-tetrazene-1-carboximidohydrazide
(2E)-N-(5-CHLORO-2-METHOXYPHENYL)-2-(HYDROXYIMINO)ACETAMIDE
formaldehyde, 2-furylmethanol, ure
C7H12N2O4 (188.07970319999998)
1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-ethenyl-
tetrahydropyran-4-ylhydrazine;dihydrochloride
C5H14Cl2N2O (188.04831339999998)
O-[[(2R)-pyrrolidin-2-yl]methyl]hydroxylamine
C5H14Cl2N2O (188.04831339999998)
2-Piperazinylmethanol dihydrochloride
C5H14Cl2N2O (188.04831339999998)
1-Phenyl-1H-pyrazole-4-carboxylic acid
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3-(3,5-Difluorophenoxy)-1-Propanol
C9H10F2O2 (188.06488240000002)
Poly(oxy-1,2-ethanediyl), .alpha.-2-naphthalenyl-.omega.-hydroxy-
(Z)-TERT-BUTYL (2-NITROVINYL)CARBAMATE
C7H12N2O4 (188.07970319999998)
6-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydropyridazin-3-one
2-(aminomethyl)-3,5-dimethyl-4(1H)-pyridinone(SALTDATA: 2HCl 1H2O)
Phenol, 4-ethoxy-2,3-difluoro-6-methyl
C9H10F2O2 (188.06488240000002)
N,N-DIMETHYL-1,4-BUTANEDIAMINE DIHYDROCHLORIDE
C6H18Cl2N2 (188.08469680000002)
2-Propenamide, 2-cyano-3-(4-hydroxyphenyl)-, (2E)-
Butanoic acid, 3-methyl-2-oxo-, trimethylsilyl ester
AI3-17893
Lawsone methyl ether (2-Methoxy-1,4-naphthoquinone), isolated from Impatiens balsamina L. and Swertia calycina, exhibits potent antifungal and antibacterial activities[1]. Lawsone methyl ether (2-Methoxy-1,4-naphthoquinone), isolated from Impatiens balsamina L. and Swertia calycina, exhibits potent antifungal and antibacterial activities[1].
(Z)-Butylidenephthalide
(z)-3-butylidene-1(3h)-isobenzofuranone, also known as (Z)-3-butylidenephthalide, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (z)-3-butylidene-1(3h)-isobenzofuranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3-butylidene-1(3h)-isobenzofuranone can be found in herbs and spices and lovage, which makes (z)-3-butylidene-1(3h)-isobenzofuranone a potential biomarker for the consumption of these food products. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].
3-(1H-indol-3-yl)Propanoate
C11H10NO2- (188.07115000000002)
A monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid.
(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylate
C7H12N2O4 (188.07970319999998)
(2S)-2-azaniumyl-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoate
C7H12N2O4 (188.07970319999998)
H-Gly-Hyp-OH
C7H12N2O4 (188.07970319999998)
1-(2-Aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
C7H12N2O4 (188.07970319999998)
N-acetyl-L-glutamate(1-)
C7H10NO5- (188.05589500000002)
An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid.
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl glycolate
Methyl {[(acetylamino)acetyl]amino}acetate
C7H12N2O4 (188.07970319999998)
10-Amino-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
Ligusticum lactone
(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. A gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].
(E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone
2,6-diaminopimelate(2-)
C7H12N2O4 (188.07970319999998)
A dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid.
N(2)-acetyl-D-glutamine
C7H12N2O4 (188.07970319999998)
An N(2)-acetylglutamine that has D-configuration.
2-oxosuberic acid
An oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2.
N(2)-acetylglutamine
C7H12N2O4 (188.07970319999998)
A glutamine derivative with an acetyl group bound at the alpha-amino group.
N-Acetyl-L-glutamine
C7H12N2O4 (188.07970319999998)
An N(2)-acetylglutamine that has L-configuration.
Meso-2,6-diaminopimelate(2-)
C7H12N2O4 (188.07970319999998)
The meso-isomer of 2,6-diaminopimelate.
2-hydroxy-3-methoxy-5-methyl-5,6-dihydro-2h-pyran-4-carboxylic acid
5-hydroxy-3-methyl-4-(propylsulfanyl)-5h-furan-2-one
2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-10,11-dione
4-(hydroxymethyl)-2-(3-methylbut-3-en-1-yn-1-yl)phenol
2-(4-methylfuran-2-yl)cyclohexa-2,5-diene-1,4-dione
(2r,5s)-2-hydroxy-3-methoxy-5-methyl-5,6-dihydro-2h-pyran-4-carboxylic acid
4-(c-hydroxycarbonimidoyl)-2-[(1-hydroxyethylidene)amino]butanoic acid
C7H12N2O4 (188.07970319999998)
2,3-Dihydro-4-hydroxy-2-indole-3-acetonitrile
{"Ingredient_id": "HBIN003993","Ingredient_name": "2,3-Dihydro-4-hydroxy-2-indole-3-acetonitrile","Alias": "2,3-Dihydro-4-hydroxy-2-oxo-1H-indole-3-acetonitrile; 2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile; 4CN-2512; AC1NSUKH; 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile; 2,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile; 1380540-77-1; AKOS032948858; 2,3-dihydro-4-hydroxy-2-indole-3-acetonitrile","Ingredient_formula": "C10H8N2O2","Ingredient_Smile": "C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O","Ingredient_weight": "188.18 g/mol","OB_score": "84.69543443","CAS_id": "NA","SymMap_id": "SMIT00910","TCMID_id": "5636","TCMSP_id": "MOL005588","TCM_ID_id": "NA","PubChem_id": "5316720","DrugBank_id": "NA"}
2,3-dihydro-4-hydroxy-2-oxo-1h-indole-3-acetic acid; nitrile
{"Ingredient_id": "HBIN003994","Ingredient_name": "2,3-dihydro-4-hydroxy-2-oxo-1h-indole-3-acetic acid; nitrile","Alias": "NA","Ingredient_formula": "C10H8N2O2","Ingredient_Smile": "NA","Ingredient_weight": "0","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8950","PubChem_id": "NA","DrugBank_id": "NA"}
2,3-dihydro-4-hydroxy-2-oxo-indole-3-acetonitrile
{"Ingredient_id": "HBIN003995","Ingredient_name": "2,3-dihydro-4-hydroxy-2-oxo-indole-3-acetonitrile","Alias": "2,3-Dihydro-4-hydroxy-2-oxo-1H-indole-3-acetonitrile; 2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile; 4CN-2512; AC1NSUKH; 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile; 2,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile; 1380540-77-1; AKOS032948858","Ingredient_formula": "C10H8N2O2","Ingredient_Smile": "C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O","Ingredient_weight": "188.18 g/mol","OB_score": "84.69543443","CAS_id": "NA","SymMap_id": "SMIT01134","TCMID_id": "NA","TCMSP_id": "MOL001791","TCM_ID_id": "NA","PubChem_id": "5316720","DrugBank_id": "NA"}
2-methylene-3-buten-1-yl benzoate
{"Ingredient_id": "HBIN006047","Ingredient_name": "2-methylene-3-buten-1-yl benzoate","Alias": "NA","Ingredient_formula": "C12H12O2","Ingredient_Smile": "NA","Ingredient_weight": "188.22","OB_score": "NA","CAS_id": "150967-24-1","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8560","PubChem_id": "NA","DrugBank_id": "NA"}
3-butylidene-phalide
{"Ingredient_id": "HBIN008361","Ingredient_name": "3-butylidene-phalide","Alias": "NA","Ingredient_formula": "C12H12O2","Ingredient_Smile": "CCCC=C1C2=CC=CC=C2C(=O)O1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14535","TCMID_id": "2797","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6,7-methylenedioxy-n-methylisoquinoline
C11H10NO2+ (188.07115000000002)
{"Ingredient_id": "HBIN012097","Ingredient_name": "6,7-methylenedioxy-n-methylisoquinoline","Alias": "NA","Ingredient_formula": "C11H10NO2+","Ingredient_Smile": "C[N+]1=CC2=CC3=C(C=C2C=C1)OCO3","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14371","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(4s,5s,6r)-5,6-dihydroxy-3,4-dimethoxycyclohex-2-en-1-one
(2s,5s)-5-(aminomethyl)-5,6-dihydroxy-3,4-dihydro-2h-pyridine-2-carboxylic acid
C7H12N2O4 (188.07970319999998)
5-hydroxy-5-(2-hydroxy-1-methoxyethyl)-4-methylfuran-2-one
(2s)-2-amino-3-(5-methyl-3-oxo-1,2-oxazolidin-2-yl)propanoic acid
C7H12N2O4 (188.07970319999998)
(2s,3r)-2-[(1s)-1-hydroxyethyl]-5-oxooxolan-3-yl acetate
methyl (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
2-amino-4-(5-oxo-1,2-oxazolidin-2-yl)butanoic acid
C7H12N2O4 (188.07970319999998)