Exact Mass: 316.1521954
Exact Mass Matches: 316.1521954
Found 500 metabolites which its exact mass value is equals to given mass value 316.1521954,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Bupirimate
C13H24N4O3S (316.15690340000003)
CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9085; ORIGINAL_PRECURSOR_SCAN_NO 9084 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9038; ORIGINAL_PRECURSOR_SCAN_NO 9035 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9048; ORIGINAL_PRECURSOR_SCAN_NO 9045 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9016; ORIGINAL_PRECURSOR_SCAN_NO 9014 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9062; ORIGINAL_PRECURSOR_SCAN_NO 9060 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9072; ORIGINAL_PRECURSOR_SCAN_NO 9070 CONFIDENCE standard compound; INTERNAL_ID 8454 CONFIDENCE standard compound; INTERNAL_ID 2585
Timolol
C13H24N4O3S (316.15690340000003)
Timolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist similar in action to propranolol. The levo-isomer is the more active. Timolol has been proposed as an antihypertensive, antiarrhythmic, antiangina, and antiglaucoma agent. It is also used in the treatment of migraine disorders and tremor. [PubChem]Like propranolol and nadolol, timolol competes with adrenergic neurotransmitters such as catecholamines for binding at beta(1)-adrenergic receptors in the heart and vascular smooth muscle and beta(2)-receptors in the bronchial and vascular smooth muscle. Beta(1)-receptor blockade results in a decrease in resting and exercise heart rate and cardiac output, a decrease in both systolic and diastolic blood pressure, and, possibly, a reduction in reflex orthostatic hypotension. Beta(2)-blockade results in an increase in peripheral vascular resistance. The exact mechanism whereby timolol reduces ocular pressure is still not known. The most likely action is by decreasing the secretion of aqueous humor. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Gibberellin A9
A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings).
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Bisphenol A bis(2-hydroxyethyl)ether
1-Dehydro-15alpha-hydroxytestololactone
11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone
N(beta)-Epoxysuccinamoyl-diaminopropionyl-valine
Imipramine hydrochloride
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
Capillartemisin B
Timolol
C13H24N4O3S (316.15690340000003)
C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3210 KEIO_ID T098; [MS2] KO009303 KEIO_ID T098; [MS3] KO009304 KEIO_ID T098
10-Hydroxy-8-nor-2-fenchanone glucoside
10-Hydroxy-8-nor-2-fenchanone glucoside is found in herbs and spices. 10-Hydroxy-8-nor-2-fenchanone glucoside is a constituent of Foeniculum vulgare (fennel). Constituent of Foeniculum vulgare (fennel). 10-Hydroxy-8-nor-2-fenchanone glucoside is found in herbs and spices.
Isopulegone caffeate
Isopulegone caffeate is found in fats and oils. Isopulegone caffeate is a constituent of Perilla frutescens var. crispa
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is found in fruits. Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is a constituent of Passiflora quadrangularis (giant grandilla) Constituent of Passiflora quadrangularis (giant grandilla). Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is found in fruits.
8-Hydroxydesmethylclomipramine
8-Hydroxydesmethylclomipramine is a metabolite of clomipramine. Clomipramine (trademarked as Anafranil) is a tricyclic antidepressant (TCA). It was developed in the 1960s by the Swiss drug manufacturer Geigy (now known as Novartis) and has been in clinical use worldwide ever since. (Wikipedia)
6-Hydroxyazapropazone
C16H20N4O3 (316.15353300000004)
estradiol alone
Fluorocarazolol
C18H21FN2O2 (316.15869779999997)
Navoximod
C18H21FN2O2 (316.15869779999997)
Porphyrinogen
Gibberellin A9
Gibberellin a9 is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a9 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a9 can be found in a number of food items such as black mulberry, saffron, pear, and winter squash, which makes gibberellin a9 a potential biomarker for the consumption of these food products.
Chaetopyranin
A chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines.
[1aR-(1aalpha,4beta,4abeta,5beta,9aS*)]-1a,2,4,4a,5,9-Hexahydro-4,4a,6-trimethyl-3H-oxireno[8,8a]naphtho[2,3-b]furan-5-yl ester 2-methyl-2-propenoic acid
Nagilactone F
A diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1).
6beta-(2-Methylacryloyloxy)-9-oxofuranoeremophilane
Eurotirumin
4-(3-Hydroxy-3-methylbutyl)-5-(2-phenylethyl)benzene-1,2,3-triol
6beta-Isobutyryloxy-9,10-didehydrofuranoeremophilan-1-one
Hannokinol
(3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and Centrolobium sclerophyllum with data available.
Ethyl 2-[4-(aminocarbonyl)piperidino]-3-cyano-6-methylisonicotinate
C16H20N4O3 (316.15353300000004)
6-[(3E,5E,7S)-5,7-Dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methylbenzaldehyde
methyl-3-(3,3-dimethylallyl)-4-isobutyryloxy-cinnamate|methyl-3-<3,3-dimethylallyl>-4-isobutyryloxy-cinnamate
(6R)-6-[(1E,4R,6R)-4,5-dihydroxy-8-phenyloct-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one|6R-(4R,6R-dihydroxy-8-phenyloct-1-enyl)-5,6-dihydro-2-pyrone|strictifolione
(1S,3R,5S,7S)-1,7-diphenylheptan-1,3,5,7-tetraol|diospongin C
7alpha,12beta-dihydroxy-1,4-androstadiene-3,17-dione
2,2-Dimethyl-5-methoxy-6-(3-methyl-2-butenyl)-8-acetyl-2H-1-benzopyran-7-ol
4-methoxy-3-(3-methyl-4-angelyoxy-but-2-en-1-yl)-acetophenone|4-methoxy-3-<3-methyl-4-angelyoxy-but-2-en-1-yl>-acetophenone
6-O-Nicotinoyltetrahydrocantleyine|O-nicotinoyl-6-tetrahydrocantleyine
C17H20N2O4 (316.14230000000003)
(E)-3-(2,2-dimethyl-3,4-dihydro-3-hydroxy-8-prenyl-2H-1-benzopyran-6-yl)-2-propenoic acid
13-acetyl-12-hydroxypodocarpa-9(11),8(14),12-trien-15-oic acid
11,12,16-Trihydroxy-20-nor-abieta-5(10),8,11,13-tetraen-1-one|15R-11,12,16-Trihydroxy-20-nor-5(10),8,11,13-abietatetraen-1-one
(3S,4E,6E,12E)-1-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
(6S)-2-trans-6-alpha-L-arabinopyranosyloxy-2,6-dimethyl-2,7-octadienoic acid
(4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
6,13-diacetoxy-pentadeca-1,7t-diene-9,11-diyne|Di-Ac-(E)-8,14-Pentadecadiene-4,6-diyne-3,10-diol
2,3-Epoxide,1-Ac-(8E,15Z)-2,9,16-Heptadecatriene-4,6-diyne-1,11-diol
dapdiamide E
A member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S.
17-nor-15-oxo-8,11,13-abietatrien-7alpha-hydroxy-18-oic acid|abiesanordine K
(11)7,14-Ortholactone-3alpha-hydroxyfloridanolide|(11)7,14-Ortholactone-3??-hydroxyfloridanolide
(3S)-1-(4-hydroxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-ol|4-[(5S)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
6-(2-Methylpropanoyl)-(4beta,6beta)-4,15-Epoxyfuranoeremophil-1(10)-en-6-ol
3beta-Chloro,Me ester-(5alpha,6alpha,8alpha,9beta,10beta)-5,6-Epoxy-8-hydroxy-11-drimanoic acid
(E)-6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-5-methoxyisobenzofuran-1(3H)-one|hericenone J
lettowipyraquinol|methyl [6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-2H-chromen-8-yl]acetate
2-Methoxy-4-[2-(2-hydroxy-3-methoxy-5-propylphenyl)ethyl]phenol
(-)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol|(3R)-1-(3,4-dihedroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol|(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
3alpha-Hydroxycycloparvifloralone|3??-Hydroxycycloparvifloralone
(E)-3-<2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7-prenyl-benzofuran-5-yl>-2-propenoic acid
1-Angeloyl-(1alpha,7beta)-1-Hydroxy-4(15),11(13)-eudesmadien-12-oic acid
6-<1-(Angeloyloxy)ethyl>-7-methoxy-2,2-dimethyl-2H-chromen|6-[1-(Angeloyloxy)ethyl]-7-methoxy-2,2-dimethyl-2H-chromen|Angeloyl-Encecalinol|encecalol angelate
4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
C19H24O4_Benzaldehyde, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methyl
C19H24O4_11a-Hydroxy-4,4,9-trimethyl-9-vinyl-1,2,3,4,9,10,11,11a-octahydrodibenzo[c,e]oxepine-5,7-dione
Sodium tetradecyl sulfate
C - Cardiovascular system > C05 - Vasoprotectives > C05B - Antivaricose therapy > C05BB - Sclerosing agents for local injection D019999 - Pharmaceutical Solutions > D012597 - Sclerosing Solutions D013501 - Surface-Active Agents D002317 - Cardiovascular Agents
Bupirimate
C13H24N4O3S (316.15690340000003)
Gly Gly Pro Ser
Gly Gly Ser Pro
Gly Pro Gly Ser
Gly Pro Ser Gly
Gly Ser Gly Pro
Gly Ser Pro Gly
Pro Gly Gly Ser
Pro Gly Ser Gly
Pro Ser Gly Gly
Ser Gly Gly Pro
Ser Gly Pro Gly
Ser Pro Gly Gly
11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate
C14H21F5O2 (316.14616259999997)
10-Hydroxy-8-nor-2-fenchanone glucoside
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
1-BOC-3-(3-TRIFLUOROMETHYL-PHENYLAMINO)-AZETIDINE
C15H19F3N2O2 (316.13985499999995)
1-BOC-3-(4-TRIFLUOROMETHYL-PHENYLAMINO)-AZETIDINE
C15H19F3N2O2 (316.13985499999995)
Boc-trans-DL-b-Pro-4-(3-cyanophenyl)-OH
C17H20N2O4 (316.14230000000003)
Sotradecol
D019999 - Pharmaceutical Solutions > D012597 - Sclerosing Solutions C78275 - Agent Affecting Blood or Body Fluid D013501 - Surface-Active Agents D002317 - Cardiovascular Agents
Boc-L-1,2,3,4-Tetrahydronorharman-3-carboxylic acid
C17H20N2O4 (316.14230000000003)
TERT-BUTYL 2,7-DIAZASPIRO[3.5]NONANE-2-CARBOXYLATE OXALATE
Azepino[4,5-b]indole-5-carboxylic acid, 8-fluoro-1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester
C18H21FN2O2 (316.15869779999997)
Azepino[4,5-b]indole-5-carboxylic acid, 9-fluoro-1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester
C18H21FN2O2 (316.15869779999997)
boc-d-1,2,3,4-tetrahydronorharman-3-carboxylic acid
C17H20N2O4 (316.14230000000003)
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
5-(3-(BENZYLOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
ethyl prop-2-enoate,2-hydroxyethyl 2-methylprop-2-enoate,2-methylprop-2-enoic acid
sodium 1-methyl 2-sulphonatododecanoate
C13H25NaO5S (316.13203200000004)
5-(3-(benzyloxy)phenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-amine
Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrrolo[ 2,3-b]pyridine-2-carboxylate
Prifelone
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
Thiourea, N-[2-(1H-benzimidazol-2-yl)ethyl]-N-cyclohexyl-N-methyl- (9CI)
tert-butyl 4-(2-methoxy-2-oxoethyl)-4-(nitromethyl)piperidine-1-carboxylate
2-Boc-1,3,4,5-Tetrahydro-pyrido[4,3-b]indole-8-carboxylic acid
C17H20N2O4 (316.14230000000003)
Navoximod
C18H21FN2O2 (316.15869779999997)
C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent C308 - Immunotherapeutic Agent > C141144 - Immune Checkpoint Modulator C471 - Enzyme Inhibitor > C141137 - IDO1 Inhibitor C274 - Antineoplastic Agent
3,9-Diazaspiro[5.5]undecane, 3-(phenylmethyl)-, hydrochloride (1:2)
(4-((3,5-Dimethoxybenzyl)oxy)-3,5-dimethylphenyl)boronic acid
16-Hydroxy-19-oxo-4-androsten-3,17-dione
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
5H-Imidazo[5,1-a]isoindole-5-ethanol, 6-fluoro-alpha-(trans-4-hydroxycyclohexyl)-
C18H21FN2O2 (316.15869779999997)
Ras/Rac Transformation Blocker, SCH 51344
C16H20N4O3 (316.15353300000004)
SCH 51344 inhibits Ras induced malignant transformation and prevents anchorage-independent growth of oncogene transformed fibroblasts[1].
N-[3-(4-morpholinyl)propyl]-2-oxo-1-benzopyran-3-carboxamide
C17H20N2O4 (316.14230000000003)
1-(3-methylphenyl)-N-(2-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine
11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone
4-[4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]pyrocatechol
2-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
(S)-3-hydroxy-N-methylcoclaurinium(1+)
The conjugate acid of (S)-3-hydroxy-N-methylcoclaurine; major species at pH 7.3.
(1S)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium
Nbeta-(R,R)-epoxysuccinamoyl-(S)-2,3-diaminopropanoyl-L-valine
(2S)-2-[[(2S)-3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoic acid
(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
(2S)-2-[[(2S)-2-amino-3-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
3,17-dihydroxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbaldehyde
6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde
(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
A diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis.
(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
A diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis.
Tofranil
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
Nororientalinium(1+)
The conjugate acid of nororientaline; major species at pH 7.3.
1-[(2-Methylpropylamino)methylidene]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-one
C17H20N2O4 (316.14230000000003)
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
C17H20N2O4 (316.14230000000003)
2-[[4-(2-Hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol
2,2-Diphenylacetic acid (2,6-dimethylphenyl) ester
N-[4-(1-pyrrolidinyl)phenyl]-2-naphthalenecarboxamide
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
C17H20N2O4 (316.14230000000003)
4-[3-(3-Methylanilino)-2-imidazo[1,2-a]pyrimidinyl]phenol
(+)-(8R,8R)-3,4,4-trihydroxy-3-methoxylignan
A natural product found in Machilus robusta.
1-[2-[Cyano-(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoethyl]-4-piperidinecarboxamide
2-[4-(2-hydroxyphenyl)-1-piperazinyl]-N-(5-methyl-3-isoxazolyl)acetamide
C16H20N4O3 (316.15353300000004)
3-[[[(2R*,3R*)-3-carboxyoxiran-2-yl]carbonyl]amino]-L-alanyl-L-valine
1-(3,4-Dihydroxybenzyl)-2,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-2-ium
(5alpha,17S)-14-hydroxy-3-methoxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium
6-De(cyclopropylamino)-6-(3-methoxyazetidin-1-yl)abacavir
2-[(3S)-1-(1H-Indol-3-ylmethyl)-3-pyrrolidinyl]-1H-benzimidazole
[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
(3Z)-3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione
Cyclopentylmalonic acid bis(trimethylsilyl) ester
C14H28O4Si2 (316.15260480000006)
2-(4-Azido-1-oxobutyl)pyrrolidine-1-carboxylic acid benzyl ester
C16H20N4O3 (316.15353300000004)
S(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole
C13H24N4O3S (316.15690340000003)
dapdiamide E zwitterion
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S.
(S)-norreticuline(1+)
A secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3.
(4s)-3,5,5-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one
6-hydroxy-2-(3-hydroxybut-1-en-1-yl)-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-1-benzopyran-5-carbaldehyde
6-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-2,4-dihydroxy-3-methylbenzaldehyde
(4as,6s,7r,7as)-4-(methoxycarbonyl)-7-methyl-1h,2h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyridin-6-yl pyridine-3-carboxylate
C17H20N2O4 (316.14230000000003)
6-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-5-methoxy-3h-2-benzofuran-1-one
(1r,4as,10ar)-7-acetyl-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
(6r)-6-[(1e,4r,6r)-4,6-dihydroxy-8-phenyloct-1-en-1-yl]-5,6-dihydropyran-2-one
(2e)-3-[(2s)-2-[(2s)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl 2-methylpropanoate
(3s)-1-[(2r)-3,3-dimethyloxiran-2-yl]-3-ethenyl-5-(2-hydroxy-6-methylphenyl)-3-methylpentane-1,5-dione
(2e)-3-{4-hydroxy-3-[(2z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]phenyl}prop-2-enoic acid
5,6-dihydroxy-7-(1-hydroxypropan-2-yl)-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one
(2r)-6-hydroxy-2-[(1r)-1-hydroxybut-2-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-1-benzopyran-5-carbaldehyde
1-[7-hydroxy-5-methoxy-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)chromen-8-yl]ethanone
(1s,2r,5r,8s,9r,12s,13s,17r)-12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.1²,⁵.0²,⁸.0¹³,¹⁷]octadecane-14,16-dione
5'-(furan-3-yl)-2,5-dimethyl-octahydrospiro[naphthalene-1,3'-oxolane]-2',7-dione
3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-1h-isochromene-1,6,8-triol
(2e,6s)-2,6-dimethyl-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoic acid
(1s,8r,11s,12s,15s)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-2(6),3-dien-11-yl 2-methylprop-2-enoate
[(1r,4r)-4-(prop-1-en-2-yl)cyclohexyl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
(5s)-5-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)-5h-furan-2-one
4-ethoxy-6-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-oxopyran-3-carbaldehyde
(1s)-1-{5-methoxy-2,2,8,8-tetramethylpyrano[3,2-g]chromen-10-yl}ethanol
(4s,4ar,5s)-3,4a,5-trimethyl-9-oxo-4h,5h,6h,7h-naphtho[2,3-b]furan-4-yl 2-methylpropanoate
(2s)-2-{[(2s)-3-amino-1-hydroxy-2-({hydroxy[3-(c-hydroxycarbonimidoyl)oxiran-2-yl]methylidene}amino)propylidene]amino}-3-methylbutanoic acid
(1s,9r,10s,12s,13r)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.0¹,¹³.0³,⁷]tetradeca-3(7),5-dien-12-yl 2-methylprop-2-enoate
(2e)-2,6-dimethyl-2,5-heptadienoicacidβ-d-glucopyranosyl ester
{"Ingredient_id": "HBIN005543","Ingredient_name": "(2e)-2,6-dimethyl-2,5-heptadienoicacid\u03b2-d-glucopyranosyl ester","Alias": "NA","Ingredient_formula": "C15H24O7","Ingredient_Smile": "CC(=CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6354","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
{"Ingredient_id": "HBIN009634","Ingredient_name": "(3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol","Alias": "NA","Ingredient_formula": "C19H24O4","Ingredient_Smile": "CC(C)CC(=O)OC(CCO)C=CC=CC#CC#CC=CCO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "11761","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)heptane
{"Ingredient_id": "HBIN009666","Ingredient_name": "(3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)heptane","Alias": "NA","Ingredient_formula": "C19H24O4","Ingredient_Smile": "C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5779","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(4 e,6 e,12e)-3-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
{"Ingredient_id": "HBIN010338","Ingredient_name": "(4 e,6 e,12e)-3-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol","Alias": "NA","Ingredient_formula": "C19H24O4","Ingredient_Smile": "CC(C)CC(=O)OC(CCO)C=CC=CC#CC#CC=CCO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "11760","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
Artepillin A
{"Ingredient_id": "HBIN016972","Ingredient_name": "Artepillin A","Alias": "artepillin a","Ingredient_formula": "C19H24O4","Ingredient_Smile": "CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C","Ingredient_weight": "316.4 g/mol","OB_score": "68.31719082","CAS_id": "NA","SymMap_id": "SMIT09381","TCMID_id": "1807","TCMSP_id": "MOL008047","TCM_ID_id": "6605","PubChem_id": "21626500","DrugBank_id": "NA"}
Atractyloyne
{"Ingredient_id": "HBIN017311","Ingredient_name": "Atractyloyne","Alias": "NA","Ingredient_formula": "C19H24O4","Ingredient_Smile": "CC(C)CC(=O)OCCC(C=CC=CC#CC#CC=CCO)O","Ingredient_weight": "316.4 g/mol","OB_score": "5.201145462","CAS_id": "NA","SymMap_id": "SMIT02831","TCMID_id": "NA","TCMSP_id": "MOL000182","TCM_ID_id": "NA","PubChem_id": "11544212","DrugBank_id": "NA"}
5-methoxy-6-(3-methylbut-2-en-1-yl)-[1,1'-biphenyl]-2,3,4,4'-tetrol
(1s,8s,9s,10s,13r)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.0¹,¹³.0³,⁷]tetradeca-3(7),5-dien-8-yl 2-methylprop-2-enoate
1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol
4-(5,7-dimethoxy-3,4-dihydro-2h-1-benzopyran-2-yl)-2-methoxyphenol
(3s,4e,6e,12e)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diyn-1-yl 3-methylbutanoate
methyl 3-[3-(3-methylbut-2-en-1-yl)-4-[(2-methylpropanoyl)oxy]phenyl]prop-2-enoate
3-[(1e)-3-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl]-2,6-dimethoxyphenol
3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl 2-methylpropanoate
4-[3-(6-methoxy-2h-1,3-benzodioxol-5-yl)propyl]-2-methylbenzene-1,3-diol
(1r,2r,5r,8r,9s,10r)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
{7-hydroxy-2-[(2e,4s)-4-methylhex-2-en-2-yl]-4-oxochromen-5-yl}acetic acid
methyl 2-[(2r)-6-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-8-yl]acetate
2-(5-acetyl-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl 2-methylbut-2-enoate
(2r,3r)-5-acetyl-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2e)-2-methylbut-2-enoate
3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
4-[(2s)-5,7-dimethoxy-3,4-dihydro-2h-1-benzopyran-2-yl]-2-methoxyphenol
3,12-dihydroxy-7-methyl-11-(3-methylbut-2-en-1-yl)-8-oxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-triene-13-carbaldehyde
(1s)-1-[6-methoxy-3-oxo-2-(propan-2-ylidene)-1-benzofuran-5-yl]ethyl 2-methylprop-2-enoate
(2r,3r)-2-(4-hydroxyphenyl)-5,7-dimethoxy-8-methyl-3,4-dihydro-2h-1-benzopyran-3-ol
(2e,6r)-2,6-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoic acid
(1's,2s,2'r,7'r,9'r,11'r)-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecane]-3',5'-dien-11'-yl (2z)-but-2-enoate
3-hydroxy-2,4,5-trimethylphenyl 2,4-dihydroxy-3,6-dimethylbenzoate
(2e,4e)-3,7-dimethylocta-2,4,6-trien-1-yl 3,4-dimethoxybenzoate
(1s)-1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-en-1-yl acetate
(3s,8s,9e)-3-(acetyloxy)pentadeca-1,9-dien-4,6-diyn-8-yl acetate
5-[3-(2-hydroxyphenyl)prop-2-en-1-yl]-2,3,4-trimethoxyphenol
1-(3,3-dimethyloxiran-2-yl)-3-ethenyl-5-(2-hydroxy-6-methylphenyl)-3-methylpentane-1,5-dione
5-[(1z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
[(1r,5s,6r,7r)-10-formyl-6-methyl-2-oxotricyclo[5.3.1.0¹,⁵]undec-9-en-6-yl]methyl (2e)-2-methylbut-2-enoate
6-hydroxy-2-(1-hydroxybut-2-en-1-yl)-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-1-benzopyran-5-carbaldehyde
2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]-1,4,4-trimethyl-8-oxabicyclo[3.2.1]octan-6-one
6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-3h-2-benzofuran-1-one
4-[3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
(2s,4r)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-ol
(1r,2r,5r)-2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]-1,4,4-trimethyl-8-oxabicyclo[3.2.1]octan-6-one
2-[3-(2h-1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxyphenol
(2e)-4-(5-acetyl-2-methoxyphenyl)-2-methylbut-2-en-1-yl (2z)-2-methylbut-2-enoate
5-ethyl-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one
3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadeca-2(6),3-dien-11-yl 2-methylprop-2-enoate
(2r)-6-hydroxy-2-[(1s)-1-hydroxybut-2-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-1-benzopyran-5-carbaldehyde
7-acetyl-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
14,16-dihydroxy-3-methyl-4,7,8,12-tetrahydro-3h-2-benzoxacyclotetradecine-1,11-dione
(6ar,9r,9ar)-3,6a-dimethyl-9-[(2s)-2-methylbutanoyl]-9h,9ah-furo[2,3-h]isochromene-6,8-dione
(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e)-2,6-dimethylhepta-2,5-dienoate
8-(dimethylamino)-3,10,19-triazapentacyclo[10.7.1.0²,⁷.0⁹,²⁰.0¹³,¹⁸]icosa-1(19),2,7,9(20),11,13(18),14,16-octaen-6-one
(3r)-1-[(2s)-3,3-dimethyloxiran-2-yl]-3-ethenyl-5-(2-hydroxy-6-methylphenyl)-3-methylpentane-1,5-dione
4-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-ylidene)-hexahydro-1-benzofuran-3a,5-diol
4-[(2r,3s)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
(2e)-3-{4-hydroxy-3-[(2e,4r)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]phenyl}prop-2-enoic acid
6-hydroxy-2-(1-hydroxybutyl)-7-(3-methylbut-2-en-1-yl)-2h-chromene-5-carbaldehyde
2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl 4-methylpentanoate
7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
(4as,10ar)-6,7-dimethoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
(3s,5z,9e)-14,16-dihydroxy-3-methyl-4,7,8,12-tetrahydro-3h-2-benzoxacyclotetradecine-1,11-dione
5-[(1s)-1-(4-hydroxyphenyl)prop-2-en-1-yl]-2,3,4-trimethoxyphenol
4-hydroxy-5-[(4-hydroxy-2-methoxy-3,6-dimethylphenyl)methyl]-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
(1s,2r,9r,10s,11r,12r,15r)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-4,6-diene-3,8,14-trione
{10-formyl-6-methyl-2-oxotricyclo[5.3.1.0¹,⁵]undec-9-en-6-yl}methyl 2-methylbut-2-enoate
5-[(2e)-5-(furan-3-yl)-2-methylpent-2-en-1-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one
5-[5-(furan-3-yl)-2-methylpent-2-en-1-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
7-isopropyl-5,9,11-trimethoxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),4,6,8,10-pentaen-3-one
6-(4,6-dihydroxy-8-phenyloct-1-en-1-yl)-5,6-dihydropyran-2-one
5-acetyl-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl 3-methylbut-2-enoate
2,3-dimethoxy-6-[(3r)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl]phenol
6-ethenyl-6,13,13-trimethyl-2,10-dioxatetracyclo[7.7.0.0¹,¹².0⁴,⁹]hexadec-4-ene-3,11-dione
4-[3-(3-hydroxy-2-methoxyphenyl)prop-2-en-1-yl]-2,3-dimethoxyphenol
(4r,4ar,5r)-3,4a-dimethyl-4,6,7,9-tetrahydrospiro[naphtho[2,3-b]furan-5,2'-oxiran]-4-yl 2-methylpropanoate
4-(methoxycarbonyl)-7-methyl-1h,2h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyridin-6-yl pyridine-3-carboxylate
C17H20N2O4 (316.14230000000003)