Exact Mass: 312.1128296
Exact Mass Matches: 312.1128296
Found 336 metabolites which its exact mass value is equals to given mass value 312.1128296,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
Nivalenol
Nivalenol is a trichothecene produced by Fusaria, Stachybotrys, Trichoderma and other fungi, and some higher plants. They may contaminate food or feed grains, induce emesis and hemorrhage in lungs and brain, and damage bone marrow due to protein and DNA synthesis inhibition.(PubChem). It has been reported in the urine of patients suffering chronic idiopathic spastic paraparesis. These patients are usually found in hot and humid regions, most of which have heavy rains, and these conditions allow foods to be polluted by fungi some of which become toxigenic (PubMed ID 8855894 ). Nivalenol is a trichothecene produced by Fusaria, Stachybotrys, Trichoderma and other fungi, and some higher plants. They may contaminate food or feed grains, induce emesis and hemorrhage in lungs and brain, and damage bone marrow due to protein and DNA synthesis inhibition.(PubChem) D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Serotinose
Serotinose is found in fruits. Serotinose is from glucomannan of Tamarindus indic
Arabinogalactose
Arabinogalactose is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Arabinogalactose is soluble (in water) and a very weakly acidic compound (based on its pKa). Arabinogalactose can be found in arabica coffee, which makes arabinogalactose a potential biomarker for the consumption of this food product.
Penicillin F
C14H20N2O4S (312.11437200000006)
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
Norclozapine
Norclozapine is the major metabolite of Clozapine. Clozapine is an atypical antipsychotic medication used in the treatment of schizophrenia, and is also sometimes used off-label for the treatment of bipolar disorder. Clozapine is extensively metabolized in the liver, via the cytochrome P450 system, to polar metabolites suitable for elimination in the urine and feces. The major metabolite, norclozapine (desmethyl-clozapine), is pharmacologically active. (Wikipedia) D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants N-Desmethylclozapine is a major active metabolite of the atypical antipsychotic agent Clozapine. N-Desmethylclozapine is a potent, allosteric and partial M1 receptors agonist (EC50=115 nM) and is able to potentiate hippocampal N-methyl-d-aspartate (NMDA) receptor currents through M1 receptor activation. N-Desmethylclozapine is also a δ-opioid agonist[1][2].
2-O-b-D-Galactopyranosyl-D-xylose
2-O-b-D-Galactopyranosyl-D-xylose is isolated from the partial acid hydrolysate of gum tragacanth. Isolated from the partial acid hydrolysate of gum tragacanth
3-O-beta-D-Galactopyranosyl-L-arabinose
3-O-beta-D-Galactopyranosyl-L-arabinose is found in fruits. 3-O-beta-D-Galactopyranosyl-L-arabinose is isolated from partial acid hydrolysates of Aegle marmelos gum (bael fruit) and from the mucilage of Opuntia ficus-indica (Indian fig). Isolated from partial acid hydrolysates of Aegle marmelos gum (bael fruit) and from the mucilage of Opuntia ficus-indica (Indian fig). 3-O-beta-D-Galactopyranosyl-L-arabinose is found in fruits.
3-Hydroxychavicol 1-glucoside
3-Hydroxychavicol 1-glucoside is found in herbs and spices. 3-Hydroxychavicol 1-glucoside is a constituent of Mentha spicata var. crispa (spearmint) and rhizomes of Alpinia officinarum (lesser galangal) Constituent of Mentha spicata variety crispa (spearmint) and rhizomes of Alpinia officinarum (lesser galangal). 3-Hydroxychavicol 1-glucoside is found in herbs and spices.
Sambubiose
Sambubiose is found in black elderberry. Sambubiose is isolated from Sambucus nigra (elderberry Isolated from Sambucus nigra (elderberry). Sambubiose is found in fruits and black elderberry.
Methionyl-Tyrosine
C14H20N2O4S (312.11437200000006)
Methionyl-Tyrosine is a dipeptide composed of methionine and tyrosine. 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.
Galactose-beta-1,4-xylose
Galactose-beta-1,4-xylose is a disaccharide and a likely degradation product from glycosaminoglycans (GAGs) such as heparin sulfate and condroitin sulfate. GAGs are a major component of proteoglycans, which typically consist of a core protein and negatively charged GAGs. Proteoglycans are widely expressed on the cell surface and in the extracellular matrix of various tissues and play important roles in the control of growth and differentiation. The biosynthesis of GAG is initiated by the formation of the linkage tetrasaccharide structure, GlcA1,3Gal1, 3Gal1,4Xyl1-O-Ser, which is common to heparin sulfate, dermatan sulfate and condroitin sulfate. In humans proteoglycan 1,4-galactosyltransferase I (Beta 1,4-galactosyltransferase 7) (B4GalTI) transfers galactose to protein-linked xylose to form galactose-beta-1,4-xylose, which is the disaccharide unit from which the last two galactosyl and glucuronosyl units of the tetrasaccharide unit are attached via transferases. [HMDB] Galactose-beta-1,4-xylose is a disaccharide and a likely degradation product from glycosaminoglycans (GAGs) such as heparin sulfate and condroitin sulfate. GAGs are a major component of proteoglycans, which typically consist of a core protein and negatively charged GAGs. Proteoglycans are widely expressed on the cell surface and in the extracellular matrix of various tissues and play important roles in the control of growth and differentiation. The biosynthesis of GAG is initiated by the formation of the linkage tetrasaccharide structure, GlcA1,3Gal1, 3Gal1,4Xyl1-O-Ser, which is common to heparin sulfate, dermatan sulfate and condroitin sulfate. In humans proteoglycan 1,4-galactosyltransferase I (Beta 1,4-galactosyltransferase 7) (B4GalTI) transfers galactose to protein-linked xylose to form galactose-beta-1,4-xylose, which is the disaccharide unit from which the last two galactosyl and glucuronosyl units of the tetrasaccharide unit are attached via transferases.
Tyrosyl-Methionine
C14H20N2O4S (312.11437200000006)
Tyrosyl-Methionine is a dipeptide composed of tyrosine and methionine. 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.
Dictyoquinazol A
Dictyoquinazol A is found in mushrooms. Dictyoquinazol A is an alkaloid from the edible mushroom Dictyophora indusiata. Alkaloid from the edible mushroom Dictyophora indusiata. Dictyoquinazol A is found in mushrooms.
6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Moringyne
Moringyne is found in fats and oils. Moringyne is a constituent of the seeds of Moringa oleifera (horseradish tree)
4-O-beta-D-Galactopyranosyl-D-xylose
4-O-beta-D-Galactopyranosyl-D-xylose is found in cereals and cereal products. 4-O-beta-D-Galactopyranosyl-D-xylose is isolated from partial acid hydrolysate of corn-hull hemicellulose and from bean cell wall. 4-O-beta-D-Galactopyranosyl-D-xylose is a constituent of the oligosaccharides from the linkage region of chondroitin 4-sulfate. Isolated from partial acid hydrolysate of corn-hull hemicellulose and from bean cell wall. Constituent of the oligosaccharides from the linkage region of chondroitin 4-sulfate. 4-O-beta-D-Galactopyranosyl-D-xylose is found in cereals and cereal products.
Penicillin F
C14H20N2O4S (312.11437200000006)
Piromelatine
C78272 - Agent Affecting Nervous System Piromelatine (Neu-P11) is a melatonin MT1/MT2 receptor agonist, serotonin 5-HT1A/5-HT1D agonist, and serotonin 5-HT2B antagonist. Piromelatine (Neu-P11) possesses sleep promoting, analgesic, anti-neurodegenerative, anxiolytic and antidepressant potentials. Piromelatine (Neu-P11) also possesses pain-related P2X3, TRPV1, and Nav1.7 channel-inhibition capacities[1][2][3].
(2S)-2-Amino-3-[4-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyphenyl]propanoic acid
C14H20N2O4S (312.11437200000006)
4-(1-(2-Fluoro-4-biphenyl)ethyl)-2-methylaminothiazole
C18H17FN2S (312.10964140000004)
2-O-(beta-L-Arabinopyranosyl)-myoinositol
2-o-(beta-l-arabinopyranosyl)-myoinositol is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-o-(beta-l-arabinopyranosyl)-myoinositol is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-(beta-l-arabinopyranosyl)-myoinositol can be found in tea, which makes 2-o-(beta-l-arabinopyranosyl)-myoinositol a potential biomarker for the consumption of this food product.
Isohyenanchin
4-(Methylthio)-2-morpholino-6-phenylpyrimidine-5-carbonitrile
N-Desmethylclozapine
A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. N-Desmethylclozapine is a major active metabolite of the atypical antipsychotic agent Clozapine. N-Desmethylclozapine is a potent, allosteric and partial M1 receptors agonist (EC50=115 nM) and is able to potentiate hippocampal N-methyl-d-aspartate (NMDA) receptor currents through M1 receptor activation. N-Desmethylclozapine is also a δ-opioid agonist[1][2].
STA-4C (TENTATIVE)
C15H20O5S (312.10313900000006)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from ZUG_N: mz311_10_rt9_61_HCD60_STA-4C; CONFIDENCE Tentative identification: isomers possible (Level 3)
1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Me-STA3C
C15H20O5S (312.10313900000006)
Literature spectrum; CONFIDENCE Tentative identification: isomers possible (Level 3); Could be alkyl homologue of given structure; Digitised from figure: approximate intensities
3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4-quinazoline
5-O-beta-D-Galactopyranosyl-L-arabinose|O5-beta-D-Galactopyranosyl-L-arabinose
alpha-Furanose-2-O-beta-D-Glucopyranosyl-L-arabinose
3-deoxy-5-O-alpha-D-galactopyranosyl-D-threo-pentonic acid
methyl 2-[4-(alpha-L-rhamnopyranosyl)phenyl]acetate
1beta,2beta-epoxy-3beta,4alpha,8beta,10alpha-tetrahydroxyguaia-11(13)-en-12,6alpha-olide
1,5-Dibenzoyl-beta-Pyranose-2-O-beta-D-Apiofuranosyl-D-glucose
(2R)-1-O-(2-phenylpropanoyl)-beta-D-glucopyranuronic acid|(2R)-phenylpropionyl beta-D-glucopyranoside|(R)-1PG|1-([(2R)-phenyl]propanoyl)-beta-D-glucopyranose
O1-((S)-1-phenyl-propyl)-beta-D-glucopyranuronic acid|O1-((S)-1-Phenyl-propyl)-beta-D-glucopyranuronsaeure
4-O-beta-D-galactopyranosyl-D-xylose|4-O-beta-galactopyranosyl-D-xylose|O4-beta-D-Galactopyranosyl-D-xylose
1??,2??-Epoxy-3??,4??,9??,10??-tetrahydroxyguaia-11(13)-en-12,6??-olide
rel-(2Z,4E)-5-((1R,3R,4R,5S,8S)-1,5-dimethyl-3,4,8-trihydroxy-7-oxa-6-oxobicyclo[3.2.1]oct-8-yl)-3-methyl-2,4-pentadienoic acid
4-butoxy-2,3-dihydroxy-2-(4-hydroxybenzyl)-4-oxobutanoic acid
methyl 1-(methyl propionate)-beta-carboline-3-carboxylate
2-(3-hydroxy-4,5-dimethoxy-phenyl)ethyl 5-hydroxy-4-oxo-pentanoate
2, 4-Dihydroxy-allylbenzene-2-O-β-D-glucopyranoside
Norclozapine
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants CONFIDENCE standard compound; INTERNAL_ID 1563 INTERNAL_ID 1563; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 3607 N-Desmethylclozapine is a major active metabolite of the atypical antipsychotic agent Clozapine. N-Desmethylclozapine is a potent, allosteric and partial M1 receptors agonist (EC50=115 nM) and is able to potentiate hippocampal N-methyl-d-aspartate (NMDA) receptor currents through M1 receptor activation. N-Desmethylclozapine is also a δ-opioid agonist[1][2].
C15H20O7_beta-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl
C15H20O7_2-Acetyl-3-methylphenyl beta-D-glucopyranoside
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
CID 440908
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE Reference Standard (Level 1)
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol_major
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol_major
1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone_major
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol_73.9\\%
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol_47.6\\%
Met-tyr
C14H20N2O4S (312.11437200000006)
A dipeptide formed from L-methionine and L-tyrosine residues.
Tyr-met
C14H20N2O4S (312.11437200000006)
A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine.
3-Hydroxychavicol 1-glucoside
(3BETA,5BETA,16BETA)-3-[(6-DEOXY-3-O-METHYL-D-GALACTOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE
C14H20N2O4S (312.11437200000006)
1,2-Ethanediamine,N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
1,1,3,3,5,5,7,7,7-nonamethyltetrasiloxanol
C9H28O4Si4 (312.10646080000004)
6-TERT-BUTYL 3-METHYL 2-AMINO-4,5-DIHYDROTHIENO[2,3-C]PYRIDINE-3,6(7H)-DICARBOXYLATE
C14H20N2O4S (312.11437200000006)
Ethyl 4,6-O-benzylidene-1-thio-b-D-glucopyranoside
C15H20O5S (312.10313900000006)
5-tert-butyl 2-ethyl 6,7-dihydrothiazolo[5,4-c]pyridine-2,5(4H)-dicarboxylate
C14H20N2O4S (312.11437200000006)
5,5-BIS-(4-METHOXY-PHENYL)-IMIDAZOLIDINE-2,4-DIONE
N-(3,4-dichlorophenyl)-3-azaspiro[5.5]undecan-9-amine
3-(3,4-dichlorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecane
benzyl (1-(methylsulfonyl)piperidin-4-yl)carbamate
C14H20N2O4S (312.11437200000006)
Ethyl4,6-O-benzylidene-b-D-thiogalactopyranoside
C15H20O5S (312.10313900000006)
2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
C14H20N2O4S (312.11437200000006)
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester
C16H16N4O3 (312.12223459999996)
(3-BOC-AMINO-AZETIDIN-1-YL)-(1H-INDOL-2-YL)-ACETICACID
C14H20N2O4S (312.11437200000006)
2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)thiazole-4-carboxylic acid
C14H20N2O4S (312.11437200000006)
2-[1-(tert-butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic acid
C14H20N2O4S (312.11437200000006)
Clazolam
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-tri-2-propen-1-yl ester
5-Deoxy-5-(dimethyl-lambda~4~-sulfanyl)adenosine
C12H18N5O3S+ (312.11302980000005)
(1R,2S,4R,5S)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
N-[2-(2-methylpropyl)-1,3-dioxo-5-isoindolyl]-2-furancarboxamide
2-Propenamide, N-(4-ethoxyphenyl)-3-(3-nitrophenyl)-
2-Phenyl-5-sulfanylidene-3,7,8,9,10,11-hexahydropyrazolo[4,5]pyrimido[3,5-a]azepin-1-one
5-Chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]oxy-N-(3-methylphenyl)acetamide
Benzoic acid, 3-methoxy-4-[(trimethylsilyl)oxy]-, trimethylsilyl ester
2-Amino-6-aminomethyl-8-phenylsulfanylmethyl-3H-quinazolin-4-one
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
1-Ethyl-4-(methoxycarbonylmethyl)tetralin-6-sulfonic acid
C15H20O5S (312.10313900000006)
D-Glucose, 6-O-(c)micro-D-xylopyranosyl-;6-O-(c)micro-D-Xylopyranosyl-D-glucose
(2S)-2-Amino-3-[4-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyphenyl]propanoic acid
C14H20N2O4S (312.11437200000006)
2-[2-Hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxy]oxane-3,4,5-triol
6-Amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
C16H16N4O3 (312.12223459999996)
N-(4-chlorophenyl)-5-hex-1-ynylpyridine-3-carboxamide
5-(3,5-Dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
6-butyl-2-(2-furyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione
C16H16N4O3 (312.12223459999996)
1-acetyl-N-(3-methoxypropyl)-2,3-dihydroindole-5-sulfonamide
C14H20N2O4S (312.11437200000006)
N-(4-tert-butyl-2-thiazolyl)-6-quinoxalinecarboxamide
N-(2-furanylmethyl)-1,3-dioxo-2-propyl-5-isoindolecarboxamide
N,N-dimethyl-N-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)imidoformamide
5,5-dimethyl-3-[(tosyloxy)ethyl]dihydro-2(3H)-furanone
C15H20O5S (312.10313900000006)
3,4,5-Trihydroxy-6-(3-phenylpropoxy)oxane-2-carboxylic acid
2-[hydroxy-[(2R)-3-hydroxy-2-prop-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
C11H23NO7P+ (312.12120780000004)
(3R,4S,5S,6R)-6-(Hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
Arabino-galactose
alpha-D-Xylp-(1->6)-beta-D-Glcp
An alpha-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. The disaccharide unit of xyloglucan in plant cell-walls.
6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
N(6)-(2,4-dinitrophenyl)-L-lysine
The L-stereoisomer of N(6)-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position.
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
3-methyl-5-{2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl}penta-2,4-dienoic acid
[(3s,3as,6ar,9ar,9bs)-6,9-dimethylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
C15H20O5S (312.10313900000006)
(1r,2e,8s,10r,11s)-8,10,11-trihydroxy-6-(hydroxymethyl)-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-5-one
(6s,10s,12s)-18-hydroxy-12-methyl-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
C16H16N4O3 (312.12223459999996)
2,4,5-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
2,3,4,5,6-pentahydroxycyclohexyl 2-phenylpropanoate
(1r,3s)-6-hydroxy-1-(3h-imidazol-4-ylmethyl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid
C16H16N4O3 (312.12223459999996)
3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol
(3as,4r,5r,6s,6as,9s,9as,9br)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3ah,4h,5h,6ah,9ah,9bh-azuleno[4,5-b]furan-2-one
2-[(4-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-5-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
(1r,2e,8r,10s,11s)-8,10,11-trihydroxy-6-(hydroxymethyl)-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-5-one
(2s,3r,4s,5s,6r)-2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(1s,2r,5r,6s,11s,14r)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
(1s,2r,4r,5r,9s,10r,11s,12s,13r)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
1β,2β-epoxy-3β,4α,8β,10α-tetrahydroxyguaia-11(13)-en-12,6α-olide
{"Ingredient_id": "HBIN002355","Ingredient_name": "1\u03b2,2\u03b2-epoxy-3\u03b2,4\u03b1,8\u03b2,10\u03b1-tetrahydroxyguaia-11(13)-en-12,6\u03b1-olide","Alias": "NA","Ingredient_formula": "C15H20O7","Ingredient_Smile": "CC1(CC(C2C(C3C14C(O4)C(C3(C)O)O)OC(=O)C2=C)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7205","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
1β,2β-epoxy-3β,4α,9α,10α-tetrahydroxyguaia-11(13)-en-12,6α-olide
{"Ingredient_id": "HBIN002356","Ingredient_name": "1\u03b2,2\u03b2-epoxy-3\u03b2,4\u03b1,9\u03b1,10\u03b1-tetrahydroxyguaia-11(13)-en-12,6\u03b1-olide","Alias": "NA","Ingredient_formula": "C15H20O7","Ingredient_Smile": "CC1(C(CC2C(C3C14C(O4)C(C3(C)O)O)OC(=O)C2=C)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7206","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
anthemolide b
{"Ingredient_id": "HBIN016270","Ingredient_name": "anthemolide b","Alias": "NA","Ingredient_formula": "C15H20O7","Ingredient_Smile": "CC1(C=CC2C1C3C(C(C(C2(C)O)O)O)C(=C)C(=O)O3)OO","Ingredient_weight": "312.31 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1355","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "100987444","DrugBank_id": "NA"}
(2r,3r,4s,5r,6r)-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxane-3,4,5-triol
3-chloro-6-[(1e)-3,4-dihydroxynon-1-en-1-yl]-2-hydroxybenzaldehyde
(1s,2r,3r,5s,9s,10s,11s,12s,13r)-2,3,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
(1r,6r,8r,12r)-6,12-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0¹,⁵]tetradec-4-ene-3,9-dione
3-chloro-6-[(1e,3r,4s)-3,4-dihydroxynon-1-en-1-yl]-2-hydroxybenzaldehyde
(3ar,4s,6ar,8s,9r,9as,9bs)-9-(hydroperoxymethyl)-4,8,9-trihydroxy-3,6-dimethylidene-octahydroazuleno[4,5-b]furan-2-one
1-(4-methoxyphenyl)-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]ethanone
(1s,3s)-6-hydroxy-1-(3h-imidazol-4-ylmethyl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid
C16H16N4O3 (312.12223459999996)
6,12-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0¹,⁵]tetradec-4-ene-3,9-dione
(1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
5',7',11'-trihydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione
(1s,2r,4r,5r,9s,10s,11s,12s,13r)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
{6,9-dimethylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-3-yl}methanesulfonic acid
C15H20O5S (312.10313900000006)
methyl (2s,4r)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate
(1s,2r,5r,6s,10r,11s,14r)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
1-(4-methoxyphenyl)-2-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}ethanone
[(3r,3as,6ar,9ar,9bs)-6,9-dimethylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
C15H20O5S (312.10313900000006)
methyl 1,6-bis(acetyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
(2z,4e)-3-methyl-5-[(1s,2s,3s,5r,8r)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
9-(hydroperoxymethyl)-4,8,9-trihydroxy-3,6-dimethylidene-octahydroazuleno[4,5-b]furan-2-one
(1's,2s,2'r,3's,5'r,7'r,8's,9's,12'r)-2',8',12'-trihydroxy-12'-isopropyl-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecan]-11'-one
(3r,4s,5s,6r)-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
(6s,10s,12s)-12-methyl-18-oxo-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(17),3,13,15-tetraene-6-carboxylic acid
C16H16N4O3 (312.12223459999996)
(2s,3r,4s,5s,6r)-2-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
2,3,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
3,4,5-trihydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-phenylpropanoate
methyl 1-(3-methoxy-3-oxopropyl)-9h-pyrido[3,4-b]indole-3-carboxylate
(2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one
(1'r,2r,2's,3'r,5'r,7'r,8's,9's,12'r)-8',12'-dihydroxy-7'-(hydroxymethyl)-12'-isopropyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecan]-11'-one
4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
(1s,2r,3r,5r,9s,10s,11s,12s,13r)-2,3,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-phenylpropanoate
(2z,4e)-3-methyl-5-[(1r,2s,3s,5s,8r)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
(2s,3r,4r,5s,6r)-2-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3ah,4h,5h,6ah,9ah,9bh-azuleno[4,5-b]furan-2-one
(1's,2'r,3r,5'r,7'r,8'r,11'r)-5',7',11'-trihydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione
2-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
3-chloro-6-(3,4-dihydroxynon-1-en-1-yl)-2-hydroxybenzaldehyde
(3ar,4r,5r,6s,6ar,9r,9as,9bs)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3ah,4h,5h,6ah,9ah,9bh-azuleno[4,5-b]furan-2-one
(6s,12s)-18-hydroxy-12-methyl-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
C16H16N4O3 (312.12223459999996)
(2r,3s,4s)-2,4,5-trihydroxy-3-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
methyl 2-(4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetate
(1r,2s,5s)-6-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
methyl (1s,4as,5r,7s,7ar)-1,5-bis(acetyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl (2r)-2-phenylpropanoate
methyl 2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}acetate
methyl 1,5-bis(acetyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
2-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxane-3,4,5-triol
(2r,3r,4s,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2s)-2-phenylpropanoate
(5r,6r)-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
C14H20N2O4S (312.11437200000006)
(3ar,4r,5r,6s,6ar,9as,9bs)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3ah,4h,5h,6ah,9ah,9bh-azuleno[4,5-b]furan-2-one
(2r,3r,4s,5r)-2-{[(2r,4r)-4-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-5-yl]oxy}-5-(hydroxymethyl)oxolane-3,4-diol
2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)phenoxy]oxane-3,4,5-triol
(1's,2r,2'r,3's,5'r,7'r,8's,9'r,12's)-2',8'-dihydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecan]-11'-one
(2r,3r,4r)-3,4,5-trihydroxy-2-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
2',6-dihydroxy-4-(hydroxymethyl)-2',4'-dimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione
3-methyl-5-[(1r,2s,3s,5s,8r)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
methyl (1s,4as,6s,7r,7as)-1,6-bis(acetyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
n-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,5,8(12),9-pentaen-9-yl]propanimidic acid
C16H16N4O3 (312.12223459999996)
(2e)-8,10,11-trihydroxy-6-(hydroxymethyl)-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-5-one
(1r,2r,5r,6s,10r,11r,14r)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione
(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2s)-2-phenylpropanoate
18-hydroxy-12-methyl-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
C16H16N4O3 (312.12223459999996)