mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=CC2OC)C)C5OC(C(O)C(O)C5O)C</smiles> is 6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CCC=C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> is Zanthosimuline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has the role of human urinary metabolite.  It is also related to or classified as decanoate ester . It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C[N+](C)(C)O</smiles> is A methylated tertiary amine that is  trimethylammonium in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. Its functional parent is trimethylammonium. It is a conjugate acid of trimethylamine N-oxide. It is also related to or classified as methylated tertiary amine . It is also related to or classified as organic hydroxy compound.
The molecule <smiles>C(/C(=C/P(O)=O)/C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. Its functional parent is succinic acid. It is a conjugate acid of 2-(phosphinatomethylidene)succinate(3-). It is also related to or classified as phosphinic acids, dicarboxylic acid.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a polyphenol, an aromatic ketone and a member of 4'-hydroxyflavanones.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Quercetin 3,3'-dimethyl ether 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@](COC(CCCCCCCCCCCCCCCCCC)=O)(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is 1-nonadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine. Its functional parent is nonadecanoate. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine .
The molecule <smiles>C1(=C(C(=CC(=C1)O)O)C([O-])=O)/C=C/CCCC(=O)CCC[C@@H](O)C</smiles> is major microspecies at pH 7.3. Its functional parent is zearalenone. It is also related to or classified as resorcinols.
The molecule <smiles>CC[C@@H](O)[C@H](C)C(O)=O</smiles> is A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is also related to or classified as hydroxy fatty acid, 3-hydroxy monocarboxylic acid, diketide.
The molecule <smiles>[C@@H]1([C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@]1(CC/C=C(/CCC=C(C)C)\C)C)COP(O)(O)=O</smiles> is A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. Its functional parent is presqualene alcohol. It is a conjugate acid of presqualene monophosphate(2-). It is also related to or classified as triterpenoid . It is also related to or classified as triterpenyl phosphate.
The molecule <smiles>CCC(C)N1C(=O)C(=C(NC1=O)C)Br</smiles> is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound.
The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])C([C@H](C2)O)(O)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of 11-beta-hydroxysaxitoxin; major microspecies at pH 7.3.  It is also related to or classified as alkaloid . It is also related to or classified as pyrrolopurine, guanidines, iminium ion.
The molecule <smiles>CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C</smiles> is A member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is also related to or classified as phenothiazines, tertiary amino compound.
The molecule <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is aspartate(2-). It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as C4-dicarboxylate .
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>O(CCCCCCCC)C(=O)C=1OC=CC1</smiles> is Octyl 2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate.
The molecule <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> is 1-nonadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine. Its functional parent is nonadecanoate. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine .
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]1(CC[C@@H](C)C2=C1C=C(C)C=C2)[C@@H](C)CCC=C(C)C</smiles> is A diterpene from Leucophyllum frutescens. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as tetralins, olefinic compound.
The molecule <smiles>OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O</smiles> is the 2,3-didehydro derivative of D-glucose. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 2,3-didehydropyranose.
The molecule <smiles>CC1=CC[C@H]2[C@@H](C1)C2(C)C</smiles> is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is an enantiomer of a (+)-car-3-ene.
The molecule <smiles>[H+].F[B-](F)(F)F</smiles> is tetrafluoroboric acid. It is a conjugate acid of tetrafluoroborate(1-). It is also related to or classified as boron fluoride.
The molecule <smiles>O[C@@H]([C@H](C(COP(=O)([O-])[O-])=O)O)C</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. Its functional parent is D-ribulose 1-phosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C1=CC=CC=C1)(O)(C)C</smiles> is A tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has the role of Mycoplasma genitalium metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>OC1N(C2=CC=C(CC(O)N(C3=CC=C(C1)C=C3)C)C=C2)C</smiles> is 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>O=C1C2=C(O[C@@](C1)(C(=O)OC)[C@H]3OC(=O)CC3)C(C4=C(O)C5=C(O[C@](C(=O)OC)([C@H](O)CCC(=O)OC)CC5=O)C=C4C)=C(C)C=C2O</smiles> is Noduliprevenone. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.
The molecule <smiles>S(OC=1C=C(C=2OC=3C(OC4OC(C(O)C(O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1O)(O)(=O)=O</smiles> is [5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@H]1O)O)O)C</smiles> is A deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is also related to or classified as 5-deoxy-D-ribofuranose . It is also related to or classified as deoxypentose .
The molecule <smiles>COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1</smiles> is A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has the role of anticoronaviral agent. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as benzimidazoles, piperidines.
The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N</smiles> is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide and a tertiary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O</smiles> is the beta-anomer of N-acetyl-D-galactosamine 1-phosphate. It is also related to or classified as N-acetyl-D-galactosamine 1-phosphate .
The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is the furanose form of D-fructose 1,6-bisphosphate. Its functional parent is D-fructofuranose. It is a conjugate acid of D-fructofuranose 1,6-bisphosphate(4-). It is also related to or classified as D-fructose 1,6-bisphosphate.
The molecule <smiles>COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O</smiles> is a homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has a role as a plant metabolite and an angiogenesis modulating agent. It is a homoisoflavonoid, an aromatic ether and a polyphenol.
The molecule <smiles>[C@H]1([C@@]2([C@]([C@@H](CC1)C(C)=C)(CC=C(CCC=CCC2)C)[H])[H])C</smiles> is diterpene produced by Amycolatopis arida. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> is A deoxyketohexose consisting of L-fructose lacking the 6-hydroxy group. It has the role of Escherichia coli metabolite. It is also related to or classified as deoxyketohexose .
The molecule <smiles>[NH3+][C@@H](C[SeH])C([O-])=O</smiles> is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>OCC(O)C1OC(=O)C(=O)C1=O</smiles> is dehydroascorbic acid. It has the role of mouse metabolite. Its functional parent is ascorbic acid. It is a conjugate acid of dehydroascorbide(1-). It is also related to or classified as tetrahydrofuranone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 14-hydroxytetradecanoic acid (14-hydroxymyristic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 14-hydroxymyristic acid. It is a conjugate acid of an oscr#24(1-).
The molecule <smiles>C[N+](C)(C)C\C=C\C(O)=O</smiles> is A 4-(trimethylammonio)but-2-enoic acid with a (E)-configuration at the double bond. It is a conjugate acid of (E)-4-(trimethylammonio)but-2-enoate. It is also related to or classified as 4-(trimethylammonio)but-2-enoic acid .
The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> is Nocardiopsin D. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C(/C=C/CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.
The molecule <smiles>Cc1cc(O)cc(C)c1C</smiles> is A phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It is also related to or classified as phenols .
The molecule <smiles>c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12</smiles> is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum. It is also related to or classified as ortho-fused polycyclic arene.
The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is A hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,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>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. It is a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-biscarboxylate mononucleotide(3-).
The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is also related to or classified as aldoheptose phosphate, organophosphate oxoanion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO</smiles> is 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O</smiles> is A cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol. It is also related to or classified as cyclitol ester, indoleacetic acid ester conjugate, indoles.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO</smiles> is an L-histidine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the tele- nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N-acetyl-L-histidine, the tele nitrogen of histidine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-histidine derivative.
The molecule <smiles>N=C1C=CC=CC1=O</smiles> is the monoimine of 1,2-benzoquinone. Its functional parent is 1,2-benzoquinone. It is also related to or classified as quinone imine.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO</smiles> is A D-arabinofuranose with a beta-configuration at the anomeric position. It is also related to or classified as D-arabinofuranose .
The molecule <smiles>O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3</smiles> is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has the role of lipopolysaccharide biosynthesis inhibitor. It has the role of EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It has the role of antimicrobial agent.    It is also related to or classified as acetylenic compound . It is also related to or classified as benzamides, hydroxamic acid, morpholines, L-threonine derivative.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)OC)O)O</smiles> is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone.
The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid with formula C20H32O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has the role of Penicillium metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotetracyclic compound, cyclic ketone.
The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> is Fisetin 3-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.
The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has the role of antineoplastic agent. Its functional parent is beta-D-arabinofuranose. It is also related to or classified as N-glycosyl-1,3,5-triazine, nucleoside analogue.
The molecule <smiles>C=12C(NC=NC1N)(NC=N2)C</smiles> is A methyladenine in which the methyl substituent is located at position 4. It is also related to or classified as methyladenine.
The molecule <smiles>CCOC(=O)C(C)(C)C(=O)OCCC1=CC=CC=C1</smiles> is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol.
The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O</smiles> is L-ribulose 5-phosphate. It has the role of Escherichia coli metabolite. Its functional parent is L-ribulose. It is a conjugate acid of L-ribulose 5-phosphate(2-). It is also related to or classified as ribulose 5-phosphate.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C</smiles> is Rubrumline J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O</smiles> is A  cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has the role of Chaetomium metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as epoxide . It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(CCC)=CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 4,6,11-trihydroxy-9-propyltetracene-5,12-dione. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C=12C(=NC=NC1N)NC(=N2)O</smiles> is A nucleobase analogue that is adenine bearing a single hydroxy substituent at position 8. It has the role of bacterial metabolite. It has the role of human metabolite. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as nucleobase analogue, heteroaryl hydroxy compound.
The molecule <smiles>Oc1cnc2ccccc2n1</smiles> is A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has the role of metabolite. It is also related to or classified as hydroxyquinoxaline .