mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. Its functional parent is deacetylipecoside(1+). It is also related to or classified as organic anion, ammonium ion derivative.
The molecule <smiles>C(C(CS(=O)(=O)O)O)O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-).
The molecule <smiles>[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. Its functional parent is pyruvate. It is also related to or classified as indol-3-yl carboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It is also related to or classified as 2-deoxy-D-glucoside.
The molecule <smiles>Nc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is a conjugate acid of 3-amino-4-hydroxybenzoate. It is also related to or classified as aminobenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11695. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.
The molecule <smiles>O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> is Eleutheroside E. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine. It is a conjugate acid of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-). It is also related to or classified as amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C</smiles> is an organic cation that is the conjugate acid of ambiguine H resulting from the protonation of the isocyano group; Major microspecies at pH 7.3. It is a conjugate acid of ambiguine H. It is also related to or classified as organic cation.
The molecule <smiles>C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N</smiles> is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC(=C1)O)CC(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
The molecule <smiles>O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C</smiles> is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has the role of mouse metabolite. It has the role of plant metabolite. It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, organic hydroxy compound.
The molecule <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> is 4-coumaroylshikimic acid. Its functional parent is shikimic acid. It is a conjugate acid of 4-coumaroylshikimate. It is also related to or classified as cyclohexenecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> is pefloxacin mesylate. It has the role of antibacterial drug. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>Cl.CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is the hydrochloride salt of piroheptine. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)CCCCCCCCC/C=C\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N</smiles> is 5-amino-4-(1,3-benzodioxol-5-ylhydrazo)-3-pyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)O</smiles> is 4-(4-hydroxyphenethoxy)-4-oxobutanoic acid. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>NCCS</smiles> is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has the role of geroprotector. It has the role of radiation protective agent. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is ethylamine. It is also related to or classified as thiol . It is also related to or classified as amine .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O)CCO</smiles> is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-).
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is mauritine F. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>[C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H]</smiles> is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has the role of plant metabolite.  It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as enamine . It is also related to or classified as Aspidosperma alkaloid, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>O[C@H]([C@@H](NC(=O)[C@@H](NC(OC)=O)C(C)C)CC1=CC=CC=C1)CN(NC(=O)[C@@H](NC(OC)=O)C(C)C)CCC(C)C</smiles> is 5-Azanonane deriv. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=[NH2+])C=C3C2=NC4=C(O3)C=C(C=C4)N</smiles> is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
The molecule <smiles>O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1</smiles> is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has the role of antioxidant. It has the role of ultraviolet filter. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is glycerol. It is also related to or classified as phenols .  It is also related to or classified as 1-monoglyceride . It is also related to or classified as enoate ester . It is also related to or classified as aromatic ether.
The molecule <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]</smiles> is A penicillanic acid having a (6R)-formamido substituent. Its functional parent is 6-aminopenicillanic acid. It is a conjugate acid of 6-formamidopenicillanate. It is also related to or classified as penicillanic acids.
The molecule <smiles>C([N+](C)(C)C)CCC(=O)OC.[Cl-]</smiles> is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has the role of vasodilator agent. It has the role of muscarinic agonist.  It is also related to or classified as methyl ester . It is also related to or classified as chloride salt, quaternary ammonium salt.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.C/C(=C/C(=O)C)/O.[Ir]</smiles> is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.
The molecule <smiles>C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O</smiles> is the E-isomer of 5-hydroxyferulic acid. It is a conjugate acid of (E)-5-hydroxyferulate. It is also related to or classified as 5-hydroxyferulic 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)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COC(=O)C)O)NC(=O)C)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
The molecule <smiles>NC(CCSCC(N)C(O)=O)C(O)=O</smiles> is A modified amino acid generated by enzymic means from homocysteine and serine. It has the role of metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as cystathionines.
The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine.
The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>[O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O</smiles> is the E-isomer of 5-hydroxyferulate. Major species at pH 7.3. It is also related to or classified as 5-hydroxyferulate .
The molecule <smiles>O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O</smiles> is 3',4'-Di-O-methylquercetin. It is a conjugate acid of quercetin 3',4'-dimethyl ether(2-). It is also related to or classified as hydroxyflavan.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F</smiles> is 2-(difluoromethyl)-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C</smiles> is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).
The molecule <smiles>O=C(O)C=CC=C[C@]1(O)[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@](O)(C)C[C@H]2C</smiles> is Tanzawaic acid V. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C1CCCC1</smiles> is A cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has the role of Maillard reaction product. It is also related to or classified as cyclopentanones.
The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC</smiles> is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan.
The molecule <smiles>O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2</smiles> is (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O</smiles> is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has the role of antifouling biocide. It has the role of plant metabolite. It is also related to or classified as cinnamic acids, aryl sulfate.
The molecule <smiles>[C@]1([H])(C2=C(CC[NH2+]1)C=C(C(=C2)O)O)C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H]</smiles> is an organic cation that is the conjugate acid of N-deacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. It is also related to or classified as organic cation.
The molecule <smiles>CC(=CCC/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)OC)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid.
The molecule <smiles>[H]C(C([O-])=O)=C1OC(=O)C=C1</smiles> is conjugate base of 4-carboxymethylenebut-2-en-4-olide. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])NC(=O)[O-])(=O)[O-]</smiles> is (7R,8S)-8-ammonio-7-(carboxylatoamino)nonanoate. Its functional parent is (7R,8S)-7,8-diammoniononanoate. It is also related to or classified as anion .
The molecule <smiles>C1=CC(=C(C=C1Cl)O)O</smiles> is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is indican. It is also related to or classified as beta-D-glucoside . It is also related to or classified as indolyl carbohydrate, exopolysaccharide.
The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O</smiles> is the conjugate acid of O-demethylpuromycin; major species at pH 7.3. It is a conjugate acid of O-demethylpuromycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)C</smiles> is a monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of a 3-geranyl-4-hydroxybenzoate(1-).
The molecule <smiles>C=CC1CN1</smiles> is A vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is also related to or classified as vinylaziridine . It is also related to or classified as 2-vinylaziridines.
The molecule <smiles>OC1CCCC1</smiles> is the simplest member of the class of  cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols. It is also related to or classified as cyclopentanols.
The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3.  It is also related to or classified as terpenoid . It is also related to or classified as organic cation.
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C</smiles> is a 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has a role as a metabolite. It is a macrolide and an enone.
The molecule <smiles>O=C(N(C(C)C)C(=O)NC(C)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](N(C(=O)CC4)C)CC3)C)CC2)CC1)C</smiles> is Turosteride. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is a conjugate acid of (-)-echitovenine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate in which the 4-deoxygluc-4-enosyluronic acid component has beta-D configuration. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-). It is also related to or classified as (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate.
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 an alpha-D-glucoside that is alpha-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 an alpha-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(=O)O[C@@H](CC=3C(C(O[C@@H](CC(CC=4C1=C(O)C=C(O)C4)=O)C)=O)=C(O)C=C(O)C3)C)C)C(O)=CC(=C2)O)C)C</smiles> is Ascotrichalactone A. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OS(=O)(=O)NC1CCCCC1</smiles> is A member of the class of sulfamic acids that is sulfamic acid  carrying an N-cyclohexyl substituent. It has the role of human xenobiotic metabolite. It has the role of environmental contaminant. Its functional parent is sulfamic acid. It is a conjugate acid of cyclohexylsulfamate. It is also related to or classified as sulfamic acids.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>O1C(C1C)C2=C(OC(=O)C(CC)C)C=CC(OC)=C2</smiles> is Thellungianin G. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCC(C(=O)CCC(=O)C/C=C\\CCCCCC(=O)O)O</smiles> is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secondary alpha-hydroxy ketone.
The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])C(C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC=CC=C3)=CC(OC)=C(O)C2</smiles> is Trigraecum. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is A mannofuranose that has D configuration. It is also related to or classified as mannofuranose .