jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C2=CC3=C(C(=C2C(OC1=O)CC(=O)N)O)C(=O)C4=C(C3=O)C=CC=C4O
The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
The molecule is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).
SMILES: C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)O
The molecule is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
SMILES: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
The molecule is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.
SMILES: C(C(COP(=O)([O-])[O-])O)O
The molecule is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
SMILES: [C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)O)O)O)O
The molecule is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).
SMILES: [77Se]
The molecule is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid. It derives from a phytanic acid. It is a conjugate acid of a 2-oxophytanate.
SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O.Cl
The molecule is a hydrochloride that is the monohydrochloride salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol(1+).
SMILES: C(CN)CNCC[C@@H](C(=O)O)N
The molecule is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxynorspermidine(2+). It derives from a hydride of a bis(3-aminopropyl)amine.
SMILES: C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
The molecule is a sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. It is a monosaccharide derivative and a sterol 3-beta-D-glucoside. It derives from a campesterol.
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is a conjugate base of a (+)-artemisinic acid.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)O
The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).
SMILES: CCCCCC#CC(=O)O
The molecule is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid.
SMILES: CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O
The molecule is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal.
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)CC1=CC=CS1
The molecule is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.
SMILES: C(CN=C(N)N)C(=O)O
The molecule is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.
SMILES: CC(C)N1C(=NC(=N1)CC(=O)O)C2=CC=C(C=C2)Cl
The molecule is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCS(=O)[O-])O
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA.
SMILES: CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C
The molecule is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-).
SMILES: C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)[C@@H](C)C(=O)O
The molecule is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C
The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+).
SMILES: CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]
The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
The molecule is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
SMILES: C1=CC(=CC=C1/C=C(\\C#N)/C(=O)O)O
The molecule is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid.
SMILES: CC1NC(C(S1)(C)C)C(=O)O
The molecule is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
The molecule is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
SMILES: C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. 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 an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
SMILES: C1C=CCC2C1CN(C2)C(=O)C3=CC=C(C=C3)C(=O)NCCC(=O)O
The molecule is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.
SMILES: C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Br
The molecule is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)COP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O
The molecule is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.
SMILES: CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O
The molecule is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
SMILES: CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
The molecule is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C
The molecule is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid.
SMILES: CC(=O)NNC(=O)C1=CC=NC=C1
The molecule is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.
SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
The molecule is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#13.
SMILES: CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC=C4[C@H]([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O)C)C)C
The molecule is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol.
SMILES: C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]
The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate.
SMILES: C(CCCCCCCC(=O)O)CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4,5-dihydroxybenzoic acid.
SMILES: CC(CCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a heptanoic acid.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-).
SMILES: CCCCCCCC/C=C\\CCOS(=O)(=O)O
The molecule is a sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dodec-3-en-1-yl sulfate.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C
The molecule is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-galactose.
SMILES: C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)[O-])C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)[O-]
The molecule is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-).
SMILES: C(CC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O)CCO
The molecule is a member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin B4. It is a conjugate acid of a 20-hydroxylipoxin B4(1-).
SMILES: C1=CC(=CC=C1C(CC(=O)O)N)O
The molecule is a beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has a role as a bacterial metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-amino-3-(4-hydroxyphenyl)propanoate. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion.
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauroursodeoxycholic acid.
SMILES: C1=CC2=C(C=C1Br)NC=C2CC(=O)N[C@@H](CC3=CN=CN3)C(=O)O
The molecule is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O)CO)O)O
The molecule is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1C[C@@](/C=C/C(=O)/C(=C\\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)(C)O
The molecule is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an enone and a sesquiterpene lactone. It derives from a tiglic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an antigen.
SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)C(=O)O
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic amide and an ether.
SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC
The molecule is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCCS(=O)(=O)[O-]
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine.
SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
The molecule is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It derives from an adenosine.
SMILES: CCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O
The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol.
SMILES: CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
The molecule is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)O
The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride.
SMILES: C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
The molecule is a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.