jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C
The molecule is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).
SMILES: CN(C)C(=N)N=C(N)N.Cl
The molecule is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+).
SMILES: COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
The molecule is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.
SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O
The molecule is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).
SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl.C[C@@H](CO)O.O
The molecule is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol.
SMILES: CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-).
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)F)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C(CC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]
The molecule is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine.
SMILES: COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O
The molecule is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.
SMILES: CC(C1=CC=CC=C1N2C=CC=N2)NCC(=O)NC3=NC=CN=C3
The molecule is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound.
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA.
SMILES: CC(=C)C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C
The molecule is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.
SMILES: CCC1CC1C/C=C\\CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O
The molecule is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.
SMILES: C/C(=C\\C=C\\C=O)/C=C/C=C(\\C)/C=O
The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions. It is a dialdehyde, an enal and an apo carotenoid.
SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O
The molecule is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It contains a dihydroergocornine. It derives from an ergocornine.
SMILES: C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C/C(=O)C=C(C)C)/C
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation.
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin.
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C
The molecule is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
SMILES: CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
The molecule is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.
SMILES: C1CCC(CC1)NC(=O)N(CCCl)N=O
The molecule is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
SMILES: CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O
The molecule is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol.
SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C
The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
SMILES: CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
The molecule is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium channel blocker. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a dichlorobenzene.
SMILES: C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O
The molecule is the 8S-epimer of cedrol. It has a role as a plant metabolite. It is a cedrane sesquiterpenoid and a tertiary alcohol.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).
SMILES: C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A.
SMILES: C/C(=C\\C(=O)[O-])/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA.
SMILES: C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)N
The molecule is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
SMILES: CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=CC(=C6)C(=O)O)C(=O)O)CC
The molecule is the para-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.
SMILES: [95Mo]
The molecule is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a beta-muricholate.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)O)O)O
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.
SMILES: C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O
The molecule is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and a phosphonic acid.
SMILES: C[C@]12CC[C@H]([C@]([C@@H]1[C@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO)O
The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triol. It derives from a hydride of an ursane.
SMILES: C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H](O4)CO)O)O[C@H]3[C@@H]2O
The molecule is a trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has a role as an epitope. It is an organic heterotetracyclic compound and a polycyclic ether.
SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O
The molecule is a C20-gibberellin that is the lactone form of gibberellin A15. It has a role as a plant metabolite, a fungal metabolite and a bacterial metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid and a lactone.
SMILES: C[C@@H]([C@@H](O)P(=O)([O-])[O-])O
The molecule is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
The molecule is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
SMILES: C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose.
SMILES: C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C
The molecule is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.
SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid.
SMILES: CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[I-]
The molecule is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.
SMILES: C#CCCO
The molecule is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3([C@@H]1CCC3C)O
The molecule is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin.
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
The molecule is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.
SMILES: CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C.[Cl-].[Cl-]
The molecule is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+).
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O1)[O-]
The molecule is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: C1=CC(=C(C=C1F)C(=O)O)N
The molecule is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid.
SMILES: C1=CC(=C(C(=C1)O)O)C2=C(C(=CC=C2)O)O
The molecule is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine.
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O
The molecule is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-).
SMILES: C[C@H]([C@H](C1=CC=CC=C1)O)[NH2+]C
The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium.
SMILES: C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
The molecule is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin.
SMILES: CCCC[C@@](C)(C/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CCCCCCC(=O)OC)O)O
The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol.
SMILES: C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])O
The molecule is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine.