mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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)O)O</smiles> is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose.
The molecule <smiles>C1CNC2=CC(=C(C=C21)O)O</smiles> is a member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It has a role as a metabolite. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)O[C@@H](CO)COP(=O)([O-])[O-])[NH3+]</smiles> is the conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a D-alanyl-L-alanyl poly(glycerol phosphate).
The molecule <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[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a chenodeoxycholic acid 3-O-(beta-D-glucuronide).
The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(CN2C=NC3=C2C(N(C)C(N3C)=O)=O)=O</smiles> is HC-030031. It has the role of TRP channel modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC=CC=C4)/C=C/C5=CC=CC=C5</smiles> is Xenocockiamide C. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O)O</smiles> is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin.
The molecule <smiles>C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2)O</smiles> is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin.
The molecule <smiles>CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative and a fatty amide. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.
The molecule <smiles>CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C</smiles> is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has a role as a herbicide. It is a member of triazoles and a carbohydrazide.
The molecule <smiles>OC=1CCCC(C1)(C)C</smiles> is A alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1.  It is also related to or classified as enol . It is also related to or classified as alicyclic compound.
The molecule <smiles>[Hg+2]</smiles> is a divalent metal cation, a mercury cation and a monoatomic dication. It has a role as an Escherichia coli metabolite.
The molecule <smiles>C(C[Se])[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained from L-selenohomocysteine by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-selenohomocysteine.
The molecule <smiles>C(Cl)(Cl)(Cl)Cl</smiles> is a chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has a role as a refrigerant and a hepatotoxic agent. It is a chlorocarbon and a member of chloromethanes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)OC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>C[C@H]1C[C@H]([C@@H](O[C@@H]2C[C@H]3[C@@H]([C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]2C1)O)CO</smiles> is a polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and an organic heteropentacyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is inosine. It is also related to or classified as purines 2'-deoxy-D-ribonucleoside . It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>C1=C(OC(=C1)C(=O)O)C(O)O</smiles> is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a furoic acid and an aldehyde hydrate. It is a conjugate acid of a 5-(dihydroxymethyl)-2-furoate.
The molecule <smiles>C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78</smiles> is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines.
The molecule <smiles>Oc1cccc(O)c1</smiles> is A  benzenediol that is benzene dihydroxylated at positions 1 and 3. It has the role of sensitiser. It has the role of erythropoietin inhibitor. It is also related to or classified as phenolic donor . It is also related to or classified as benzenediol . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a cardiolipin derivative in which three of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) with the fourth being 12-aminolauroyl (12-aminododecanoyl). It is a conjugate acid of a 12-aminolauroyl tripalmitoyl cardiolipin(2-).
The molecule <smiles>C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
The molecule <smiles>[Fe+3].[Fe+3].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].O</smiles> is A hydrate that is the monohydrate form of iron(3+) sulfate. It has the role of catalyst. It has the role of mordant. It has the role of astringent. It is also related to or classified as hydrate.
The molecule <smiles>CC1=CC[C@@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CCC4=C3CC[C@H]([C@@]4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C</smiles> is a tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a delta-lactone and a methyl ester.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O</smiles> is a trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a 3',5'-di-O-methyltricetin.
The molecule <smiles>C1CC[C@H]([C@@H](C1)N)N.Cl[Pt](Cl)(Cl)Cl</smiles> is a tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has a role as an antineoplastic agent and a neurotoxin.
The molecule <smiles>CCN1C2=C(C(=NC=C2OC[C@H]3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N</smiles> is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of piperidines, a 1,2,5-oxadiazole, an aromatic ether, a tertiary alcohol, an acetylenic compound, an aromatic amine and a primary amino compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\C)C</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is the D-enantiomer of 4-phosphoerythronic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-erythronic acid. It is a conjugate acid of 4-O-phosphonato-D-erythronate(3-). It is also related to or classified as 4-phosphoerythronic acid.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
The molecule <smiles>Br[C@@H]1C([C@@H](C(=C)CC1)C[C@@]23OC([C@H](Cl)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C</smiles> is Napyradiomycin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C(C1C(C(C(=O)O1)O)O)=N)O</smiles> is A butenolide that is 3,4-dihydroxyoxolan-2-one carrying an additional 2-hydroxyethanimidoyl substituent at position 5. It is also related to or classified as imine .  It is also related to or classified as butenolide . It is also related to or classified as triol.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate.
The molecule <smiles>CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C</smiles> is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine.
The molecule <smiles>NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A carbohydrazide resulting from the formal condensation of the carboxy group of 3,5-dinitrosalicylic acid  with one of the amino groups of hydrazine. It is a metabolite of nifursol found in foodstuffs of animal origin. It has the role of drug metabolite. Its functional parent is 3,5-dinitrosalicylic acid. It is also related to or classified as carbohydrazide . It is also related to or classified as dinitrophenol .
The molecule <smiles>OC(C(O)C(O)C=N)C(O)CO</smiles> is A pentol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is also related to or classified as aldimine . It is also related to or classified as pentol .
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=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</smiles> is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 12-methyloctadecanoyl-CoA.
The molecule <smiles>OC(=O)C(O)(CC([O-])=O)CC([O-])=O</smiles> is A citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is also related to or classified as citrate(2-).
The molecule <smiles>Oc1cccc2cccnc12</smiles> is A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has the role of antibacterial agent. It has the role of iron chelator. It has the role of antiseptic drug. It has the role of antifungal agrochemical. It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O</smiles> is A cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units. It is also related to or classified as cyclodextrin.
The molecule <smiles>C=CC(=O)[O-]</smiles> is a monocarboxylic acid anion. It has a role as a human metabolite. It is a conjugate base of an acrylic acid.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO</smiles> is a withanolide that is the 2,3-dihydro derivative of withaferin A. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>CN1C=NN=C1C2CCN(CC2)C3=C(C=CC=N3)C=4C=CC5=C(C4)OCO5</smiles> is SEN180. It has the role of EC 2.3.2.* (aminoacyltransferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>Oc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has the role of metabolite. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It is a conjugate acid of 7-hydroxyisoflavone(1-). It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1</smiles> is the L-enantiomer of O-methyltyrosine. It is also related to or classified as O-methyltyrosine .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a tetrahydroxyflavone and a disaccharide derivative. It derives from a quercetin.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-ribose. It is a conjugate base of a cyclic ADP-ribose.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. Its functional parent is hexacosanoic acid.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as fatty amide, monosaccharide derivative.
The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It derives from a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).
The molecule <smiles>OC(C(O)C)CO</smiles> is A triol that is butane carrying three hydroxy substituents at position 1, 2 and 3. It is also related to or classified as triol.
The molecule <smiles>O=C(C1CC1=C)C</smiles> is A cyclopropane substituted at positions 1 and 2 by methylene and acetyl groups respectively. It is also related to or classified as cyclopropanes, methyl ketone, olefinic compound.
The molecule <smiles>C1=COC2=CC3=C(C=C21)C(=O)C=CO3</smiles> is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.
The molecule <smiles>C1Cc2ccccc2OC1c1ccccc1</smiles> is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2. It is also related to or classified as flavans .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a hexadecanoic acid.
The molecule <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[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C)C</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-triphosphate and a uridine 5'-phosphate. It is a conjugate acid of an UTP(4-) and an UTP(3-).
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a chol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate.
The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](O)C=CC=C4C2)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is Gliotoxin G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CNC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has a role as a metabolite.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC</smiles> is N-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(CC1=CC=C(N=C1)C1=NC=CC=C1)C(O)=O</smiles> is A L-alanine derivative that is L-alanine substituted by a [2,2'-bipyridin]-5-yl group at position 3. It is also related to or classified as pyridines, bipyridines, L-alanine derivative.
The molecule <smiles>C/C(=C/O)/C=C/C(=O)C(=O)O</smiles> is a muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCC/C=C\CCCCCC</smiles> is N-palmitoleoyl-3-ketodihydrosphingosine. Its functional parent is palmitoleate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .