mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. Its functional parent is docosanoic acid. It is a conjugate acid of 13-(beta-D-glucosyloxy)docosanoate. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO</smiles> is cortisol esterified with butyric acid at the 17-hydroxy group. It has the role of dermatologic drug. It has the role of drug allergen. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as butyrate ester . It is also related to or classified as cortisol ester.
The molecule <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)([O-])=O</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)CC(C)C</smiles> is Actinozine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C(O)=O)c1ccccc1</smiles> is the (R)-enantiomer of hydratropic acid. It is also related to or classified as hydratropic acid .
The molecule <smiles>OC(=O)C(=O)COP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. Its functional parent is pyruvic acid. It is a conjugate acid of 3-phosphonatooxypyruvate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is cholesta-5,7-dien-3beta-ol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as Delta(5),Delta(7)-sterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12</smiles> is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. Its functional parent is glucobrassicin. It is a conjugate acid of neoglucobrassicin(1-). It is also related to or classified as indolyl carbohydrate, indolylmethylglucosinolic acid.
The molecule <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)(O)=O</smiles> is A hydroperoxyoctadecatrienoic acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a conjugate acid of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> is Fosfluconazole. It has the role of prodrug. Its functional parent is fluconazole. It is also related to or classified as conazole antifungal drug, triazole antifungal drug, triazoles.
The molecule <smiles>O=C(OC)/C=C/C(/C(=O)C)=C/CCC</smiles> is methyl xylariate C. It is also related to or classified as fatty acid ester .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, cholestanoid.
The molecule <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. Its functional parent is alpha-linolenate. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>C(O)([C@@H](N)CCl)=O</smiles> is A 3-chloroalanine that has R configutation at the chiral centre.  It is also related to or classified as 3-chloroalanine . It is also related to or classified as L-alanine derivative.
The molecule <smiles>O=[N+](O)[O-].O[C@H]1C2=C([C@]3(CC[C@@]4([C@@H]([C@]3(C1)C)CN=C(N4)N)C)C)CC[C@@H]5[C@@]2(CCCC5(C)C)C</smiles> is Cybastacine A. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is an optically active form of tyrosinate having L-configuration. It has the role of fundamental metabolite. It is a conjugate acid of L-tyrosinate(2-). It is also related to or classified as tyrosinate(1-) . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of glutathionylspermidine. It is also related to or classified as ammonium ion derivative, peptide cation.
The molecule <smiles>Nc1cccc(c1)C(O)=O</smiles> is an aminobenzoic acid carrying an amino group at position 3. Its functional parent is benzoic acid. It is a conjugate acid of 3-aminobenzoate. It is also related to or classified as aminobenzoic acid.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]([C@@H]1O[C@]2(O[C@@H]([C@@H](CC)[C@@H](C2)O)C)[C@@H](C)[C@@H]([C@@H]1C)O)C</smiles> is Pteridic acid F. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has the role of contraceptive drug. It has the role of progestin. It has the role of progesterone receptor agonist. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, C21-steroid hormone.
The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosinium having L-configuration. It has the role of fundamental metabolite. It is a conjugate acid of L-tyrosine. It is a conjugate acid of L-tyrosine zwitterion. It is also related to or classified as tyrosinium .
The molecule <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). Its functional parent is alpha-linolenic acid. It is a conjugate acid of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>O=C1OC(=C(C)C2=C1[C@@H](O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is 12-epi-aspertetranone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C12CC(C1(C)C)CC=C2C(O)=O</smiles> is A monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is alpha-pinene. It is also related to or classified as monoterpenoid, bridged compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O=C(O)C(=C)[C@@H](C(=O)O)CCCCCC/C=C/CCCCCCCC</smiles> is Ceriporic acid D. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>OC(COP(O)(O)=O)C(O)C=N</smiles> is 1-deoxy-1-iminoerythritol 4-phosphate. It is also related to or classified as alditol 4-phosphate, tetritol phosphate.
The molecule <smiles>O=C(OC)/C=C/C=C/[C@@H]([C@@H]1O[C@]2(O[C@@H]([C@@H](CC)[C@@H](C2)O)C)[C@@H](C)[C@@H]([C@@H]1C)O)C</smiles> is Pteridic acid G. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C</smiles> is A steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is also related to or classified as steroid .
The molecule <smiles>C(/C=C\CCCCCCCC(=O)[O-])=C\[C@@H](C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>Cc1cc(C)c(C)c(C)c1C</smiles> is A methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups. It is also related to or classified as methylbenzene.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)C(O[C@@H]2OC([C@@H](O)C([C@H]2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> is F-16438 G. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CSCCC([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>OC[C@H](C(O)=O)c1ccccc1</smiles> is (R)-tropic acid. Its functional parent is (S)-hydratropic acid. It is also related to or classified as tropic acid .
The molecule <smiles>C(/C=C\CCCCCCCC(=O)O)=C\[C@@H](C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). Its functional parent is (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>O=C1C2=C(OC(C1)(O)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C5=C6OC(O)(CC(C6=C(O)C=C5C=C4OC)=O)C</smiles> is Nigerasperone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)C(=O)CP(O)(O)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a phospho group. Its functional parent is pyruvic acid. Its functional parent is phosphonic acid. It is a conjugate acid of 3-phosphonatopyruvate(2-). It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CSCCCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. Its functional parent is hexahomomethionine. It is a conjugate acid of N,N-dihydroxyhexahomomethioninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>Cc1c2ccccc2c(C)c2c1ccc1ccccc21</smiles> is A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke. It has the role of carcinogenic agent. It is also related to or classified as ortho-fused polycyclic arene, tetraphenes.
The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)OO)(=O)[O-]</smiles> is A 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is also related to or classified as 13-HPODE(1-) .
The molecule <smiles>O=C1O[C@@H](C2=C(O)[C@@H]3[C@@]45C=6C(C(=O)OC4)=C(O)C=C(C6C([C@H]([C@@]3(C=7C2=C1C(O)=CC7C)OC)[C@@H]5OC(=O)C)=O)C)CC(=O)OC</smiles> is Verruculosin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is D-tagaturonic acid. It is a conjugate acid of D-tagaturonate. It is also related to or classified as tagaturonic acid.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-D-galactose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is Rifamycin W. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2</smiles> is the 5alpha-stereoisomer of androstane. It has the role of human metabolite. It is also related to or classified as androstane .
The molecule <smiles>ClCCSCCCl</smiles> is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has the role of alkylating agent. It has the role of carcinogenic agent. It has the role of vesicant.  It is also related to or classified as organochlorine compound . It is also related to or classified as ethyl sulfide.
The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate acid of L-tyrosinate(1-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@H]2C3=C(O[C@@](C2)(O)C)[C@@H]4[C@@]56C=7C(C(=O)OC5)=C(O)C=C(C7C([C@H]([C@@]4(C=8C3=C1C(O)=CC8C)OC)[C@@H]6OC(=O)C)=O)C</smiles> is Verruculosin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has the role of metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is also related to or classified as hydroxybenzoate.
The molecule <smiles>CSCCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. Its functional parent is pentahomomethionine. It is a conjugate acid of N,N-dihydroxypentahomomethioninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP(O)(=O)O</smiles> is A ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose  having a phosphate group at the 7-position. Its functional parent is sedoheptulose. It is a conjugate acid of alpha-D-sedoheptulopyranose 7-phosphate(2-). It is also related to or classified as ketoheptose phosphate, sedoheptulose derivative.
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C(=C3C=C2O[C@H]([C@H]1C)C)C4=C(O)C=C(O)C=5C4=CC=6OC(C)CC(C6C5O)=O</smiles> is Ustilaginoidin E1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(C)=O</smiles> is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has the role of electron acceptor. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of teratogenic agent. It has the role of oxidising agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of EC 3.5.1.4 (amidase) inhibitor. It is also related to or classified as aldehyde .
The molecule <smiles>ClP(Cl)Cl</smiles> is A phosphorus halide with formula Cl3P. It is also related to or classified as phosphorus halide.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OC([C@@H](C(=O)O)N)C</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine as the glycosyl component. It is also related to or classified as O-glycosyl-L-threonine, trisaccharide derivative.
The molecule <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@@]([C@@H]4O3)(O)C</smiles> is Campyridone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1</smiles> is neopterin. It is also related to or classified as neopterins, triol, primary amino compound.
The molecule <smiles>CSCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. Its functional parent is tetrahomomethionine. It is a conjugate acid of N,N-dihydroxytetrahomomethioninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC</smiles> is Hydrocortisone butyrate propionate.  It is also related to or classified as butyrate ester . It is also related to or classified as corticosteroid hormone.
The molecule <smiles>C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC</smiles> is A very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as very long-chain primary fatty alcohol .
The molecule <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(C)C(=C2OC)OC)C3=CC=C(O)C=C3</smiles> is 5,4'-dihydroxy-3,7,8-trimethoxy-6-C-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=CC1=C(O)C(=C(O)C=C1C)C</smiles> is 2,4-Dihydroxy-3,6-dimethylbenzaldehyde. It is also related to or classified as xylene . It is also related to or classified as phenols .
The molecule <smiles>CSCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. Its functional parent is trihomomethionine. It is a conjugate acid of N,N-dihydroxytrihomomethioninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> is dianionic form of mugineic acid. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>C(\C[C@H]1[C@H](CC([C@@H]1/C=C/[C@H](CCCCC)O)=O)O)=C\CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin D2. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as 2-monoglyceride . It is also related to or classified as prostaglandins D . It is also related to or classified as alicyclic ketone.
The molecule <smiles>O=C1N2OC3NC=4C=CC=CC4C3(O)CC2C(=O)NC1CC5=CC=CC=C5</smiles> is Ozazino-cyclo-(2,3-dihydroxyl-trp-tyr). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(CCC=2C1=CC(OC)=CC2O)C3=CC(OC)=CC(OC)=C3</smiles> is 2-(3,5-Dimethoxyphenyl)-3,4-dihydro-7-methoxy-2H-1-benzopyran-5-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[O-][Cr]123([O-])OO1.O2O3</smiles> is dioxidodiperoxidochromate(2-). It is also related to or classified as chromium oxoanion, chromium oxide, divalent inorganic anion.
The molecule <smiles>CSCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. Its functional parent is dihomomethionine. It is a conjugate acid of N,N-dihydroxydihomomethioninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has the role of explosive. It is also related to or classified as nitramine .
The molecule <smiles>C1=C(OS([O-])(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> is (1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O([C@@H]1OCC(O)([C@@H]1O)CO[C@@H]2OCC(O)([C@@H]2O)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC=4C=C5OC(CC(=O)C5=C(O)C4)C6=CC=CC=C6)CO</smiles> is Pinocembrin 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.