mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCN=[N+]=[N-])NC(=O)C)O</smiles> is A beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has the role of antigen. It is also related to or classified as azide . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC(O)=O)OO</smiles> is the 8(R)-isomer of HPODE. Its functional parent is linoleic acid. It is a conjugate acid of 8(R)-HPODE(1-). It is also related to or classified as HPODE, octadecanoid.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38991. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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(C(C(=O)O)Cl)C(=O)O</smiles> is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It derives from a succinic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C4=C(OC(C)(C)C=C4)C=C2O</smiles> is Noracronycine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is an amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose. It derives from a beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp.
The molecule <smiles>C[C@H]1C[C@H]([C@@H]([C@H](C1)C=C)C2=C(C=CN(C2=O)O)O)C</smiles> is a member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has a role as a fungal metabolite, an antimicrobial agent, an antineoplastic agent, a DNA synthesis inhibitor, a radical scavenger and an EC 3.4.24.24 (gelatinase A) inhibitor. It is a pyridone, a dihydroxypyridine and an olefinic compound.
The molecule <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is A 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has the role of androgen. It has the role of human metabolite. It has the role of Daphnia magna metabolite. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 6beta-hydroxy steroid, androstanoid.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. Its functional parent is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1</smiles> is 7-hydroxycoumarin O(7)-glucosiduronic acid. Its functional parent is umbelliferone. It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C</smiles> is 9-Fluoro-17-methyl-11-oxotestosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.
The molecule <smiles>FC=1C(F)=C(F)C(=C(F)C1F)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanol. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=CC3)=C\C4=CC=CC=C4</smiles> is A 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as 2-benzylidene-3-(cyclohexylamino)indan-1-one .
The molecule <smiles>C=1(NO)OC(C(=NNC(=O)N)[H])=CC1</smiles> is A member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine.   It is also related to or classified as semicarbazone . It is also related to or classified as furans, hydroxylamines.
The molecule <smiles>O=C1N2C3=C(N=CC=C3C4=C2C=CC=C4)C(=C1)O</smiles> is 4-Hydroxycanthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C/C(C/C=C\\CCCCCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid.
The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)O</smiles> is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin D(5+).
The molecule <smiles>CN(C)P(=O)(N(C)C)N(C)C</smiles> is hexamethylphosphoric triamide. It has the role of mutagen. It has the role of insect sterilant. It is also related to or classified as phosphoramide.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane.
The molecule <smiles>O=C1N=C(N(C1)C([2H])([2H])[2H])N</smiles> is 2-Amino-3-(trideuteriomethyl)-4H-imidazol-5-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O</smiles> is 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate acid of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl</smiles> is A sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has the role of anti-allergic agent. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as sesquiterpene lactone, organic heterotetracyclic compound, azulenofuran, olefinic compound.
The molecule <smiles>C=12C(=NC(=NC1O[Na])O)NC(=N2)O</smiles> is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is also related to or classified as imidazopyrimidine, organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN=[N+]=[N-])O)O)O)O)O</smiles> is A beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has the role of antigen. It is also related to or classified as azide . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O</smiles> is a hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a methyl group at position 8. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)OC3OC(C(OC)C(C3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CCC(C)C)O</smiles> is Dihydronovobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2[C@@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)[C@](C[C@@H]2OC(=O)C)(C)O</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, an organic heterotricyclic compound, a tertiary alcohol and a sesquiterpene lactone.
The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> is Emethallicin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. Its functional parent is oscr#27. It is a conjugate acid of oscr#27-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[O-]F</smiles> is a monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is a fluorine oxide, a fluorine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypofluorous acid.
The molecule <smiles>O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> is cis-8,11,14-Eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is the (S)-enantiomer of 12-HPETE. It has the role of mouse metabolite. Its functional parent is icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of 12(S)-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>C[C@H]1CCc2c(C)cncc12</smiles> is A member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has the role of pheromone. It has the role of plant metabolite. It is also related to or classified as pyridine alkaloid, cyclopentapyridine.
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A dipeptide composed of two L-threonine units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-threonine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has a role as a human metabolite. It is a hydroxypregnenolone, a 16alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O</smiles> is A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as difluorobenzene . It is also related to or classified as piperidines, pyrazoles.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate .
The molecule <smiles>C1=CC#CC=C1</smiles> is 1,2-didehydrobenzene. It is also related to or classified as benzyne . It is also related to or classified as aryne .
The molecule <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> is GE 2270A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(CCC(C)O)O</smiles> is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C1=C(NC(=O)C(=C1O)/C=C/C(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. It is an oxo dicarboxylic acid and a pyridone. It derives from a picolinic acid. It is a conjugate acid of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate.
The molecule <smiles>Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has the role of Aspergillus metabolite. It is a conjugate acid of flaviolin-2-olate. It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has the role of metabolite. Its functional parent is trans-resveratrol. It is also related to or classified as polyphenol, stilbenoid, 1-benzofurans.
The molecule <smiles>C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1</smiles> is A retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol. It has the role of marine xenobiotic metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as retinoid .
The molecule <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C</smiles> is 27-hydroxywithanone.  It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone . It is also related to or classified as 27-hydroxysterols .  It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 17alpha-hydroxy steroid, 27-hydroxy steroid, ergostanoid, withanolide.
The molecule <smiles>C1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has a role as a human urinary metabolite. It is a 3-hydroxy steroid, a 6-oxo steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
The molecule <smiles>C(CCC(=O)[O-])CCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-).
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CO</smiles> is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)O</smiles> is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.
The molecule <smiles>CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is N(7)-methylformycin A. Its functional parent is formycin A. It is also related to or classified as C-glycosyl compound.
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)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octadecane.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C</smiles> is a macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
The molecule <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F</smiles> is LSM-36777. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is dTMP. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate.