The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of furans, a L-alanine derivative and a secondary carboxamide.


The molecule <smiles>CCOC1=CC2=C(C=C1)NC(C3=C2C(=NC4=CC=C(C=C4)NC(=O)C)SS3)(C)C</smiles> <smiles>CCOC1=CC2=C(C=C1)NC(C3=C2C(=NC4=CC=C(C=C4)NC(=O)C)SS3)(C)C</smiles> is N-[4-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12</smiles> <smiles>Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12</smiles> is A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups. It has the role of dye . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.


The molecule <smiles>C[C@@H]1C=CN[C@H]1C(=O)O</smiles> is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline.


The molecule <smiles>O=S(=O)(O)CCNCCCC1(OC2=C(C(=C(O)C=C2CC1)C)C)C</smiles> <smiles>O=S(=O)(O)CCNCCCC1(OC2=C(C(=C(O)C=C2CC1)C)C)C</smiles> is gamma-CEHC taurine. Its functional parent is taurine . Its functional parent is gamma-CEHC . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>CC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> <smiles>CC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(2-methylpropanoyl)dihydrolipoamide. It has the role of human metabolite . It is also related to or classified as S-substituted dihydrolipoamide .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6S,7S,8R)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-[oxo(3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>COC(=O)CC(O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> <smiles>COC(=O)CC(O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17.  It is  the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


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)COS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.


The molecule <smiles>CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> <smiles>CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> is A member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has the role of antimalarial . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor .   It is also related to or classified as organochlorine compound  . It is also related to or classified as acridines , aromatic ether , tertiary amino compound .


The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7R)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(COC(OC1)CCCC=NNC(=O)CCCCCCC(=O)OC)C</smiles> <smiles>CC1(COC(OC1)CCCC=NNC(=O)CCCCCCC(=O)OC)C</smiles> is 8-[2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylidene]hydrazinyl]-8-oxooctanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> is A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has the role of ferroptosis inducer . It has the role of EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>CCCCCCCCC\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCCC\C=C/C\C=C/CCCC(O)=O</smiles> is an octadecadienoic acid having two double bonds located at positions 5 and 8 (the 5Z,8Z-geoisomer). It has the role of human metabolite . It is a conjugate acid of (5Z,8Z)-octadecadienoate . It is also related to or classified as octadecadienoic acid .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).


The molecule <smiles>C(CCC(=O)O)CC(C(=O)O)N</smiles> is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has a role as a bacterial metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C</smiles> is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotricyclic compound. It derives from an arbusculin A.


The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2R,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>COC(=O)[C@H]1[C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-]</smiles> <smiles>COC(=O)[C@H]1[C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-]</smiles> is (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydrooxazole-4-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>FC1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> <smiles>FC1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-(4-fluorophenyl)ethanol. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O</smiles> <smiles>[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O</smiles> is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has the role of human metabolite . Its functional parent is butenedioic acid . It is a conjugate acid of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate . It is a conjugate acid of 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-) . It is also related to or classified as oxo dicarboxylic acid , amino dicarboxylic acid , muconic semialdehyde , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)C)CO</smiles> is a withanolide that is withaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activitiy. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a 19-hydroxy steroid and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 15-dehydroprostaglandin A1.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2</smiles> <smiles>C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2</smiles> is A commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has the role of antibacterial agent . It has the role of antiinfective agent . It has the role of antidiarrhoeal drug . It is also related to or classified as bridged compound , azabicycloalkane .


The molecule <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> is A retinoid that is all-trans-13,14-dihydroretinoic acid substituted by a hydroxy group at position 4. Its functional parent is all-trans-13,14-dihydroretinoic acid . It is a conjugate acid of 4-hydroxy-all-trans-13,14-dihydroretinoate . It is also related to or classified as retinoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)NO)CC1O</smiles> <smiles>O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)NO)CC1O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones.


The molecule <smiles>CC(C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and a platelet aggregation inhibitor. It is an imidazopyridine and a monocarboxylic acid. It derives from a propionic acid.


The molecule <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> is A trisaccharide derivative that consists of two 3,6-dideoxy-alpha-D-xylo-hexopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>[O-]C(=O)C(=O)CSc1ccc(Br)cc1</smiles> <smiles>[O-]C(=O)C(=O)CSc1ccc(Br)cc1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. Its functional parent is pyruvate . Its functional parent is bromobenzene . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4</smiles> <smiles>CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4</smiles> is 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as tert-butyl ester  . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> is A retinoid anion that is the conjugate base of 4-hydroxy-all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-trans-13,14-dihydroretinoate . It is also related to or classified as retinoid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCOC(CCSC)=O</smiles> <smiles>CCCCOC(CCSC)=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with butan-1-ol. It has the role of metabolite . Its functional parent is 3-(methylthio)propionic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>CC1=CSC(=N1)C(C)C</smiles> is a 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has a role as a flavouring agent and a Maillard reaction product.


The molecule <smiles>CCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. It derives from a palmitoleic acid and a dodecan-1-ol.


The molecule <smiles>OC1C(O)C(OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC(C)C1O</smiles> <smiles>OC1C(O)C(OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC(C)C1O</smiles> is A trisaccharide derivative that consists of two 6-deoxy-alpha-L-galactopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.


The molecule <smiles>[H]C12CCC3([H])C([H])(CCC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> <smiles>[H]C12CCC3([H])C([H])(CCC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> is 3alpha,17alpha-dihydroxy-5alpha-pregnan-20-one. It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CCOC(=O)CC(C)C</smiles> is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It derives from an isovaleric acid.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+].[Na+]</smiles> is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.


The molecule <smiles>COCCO</smiles> is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.


The molecule <smiles>CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C</smiles> is an imidazolidinone, a member of (trifluoromethyl)benzenes and a C-nitro compound. It has a role as an antineoplastic agent and an androgen antagonist.


The molecule <smiles>C1CC(=O)N[C@@H](COC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl</smiles> <smiles>C1CC(=O)N[C@@H](COC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl</smiles> is LSM-36765. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O</smiles> is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA.


The molecule <smiles>C(=O)(N)N</smiles> is a carbonyl group with two C-bound amine groups. It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It derives from a carbonic acid. It is a tautomer of a carbamimidic acid.


The molecule <smiles>C1(C(OC)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl</smiles> <smiles>C1(C(OC)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl</smiles> is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical . Its functional parent is cloransulam . It is also related to or classified as methyl ester  . It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as triazolopyrimidines , monochlorobenzenes .


The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is 3'',6''-Di-O-p-coumaroyltrifolin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside derivative consisting of 2-amino-2-desoy-alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-D-glucosamine . It is also related to or classified as primary amino compound , glycosyl glycoside derivative .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue acetylated on nitrogen and its serine residue D-glycero-alpha-D-heptosylated on oxygen. Its functional parent is Gly-Ser-Gly-Leu . It is also related to or classified as glycopeptide  . It is also related to or classified as tetrapeptide  .


The molecule <smiles>CC(=O)CCCC(=O)O</smiles> is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCCC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-glutaryl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-glutaryl-ADP-D-ribose.


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+]C1=CC=C(C=C1)C([O-])=O</smiles> <smiles>[NH3+]C1=CC=C(C=C1)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid. It is also related to or classified as aromatic amino-acid zwitterion  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is tetraanion of ADP-D-ribose 2'-phosphate. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O</smiles> is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C(CN)CP(=O)(O)O</smiles> is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a primary amino compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion.


The molecule <smiles>O=C1N=C(N)C=CN1C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> <smiles>O=C1N=C(N)C=CN1C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> is 4'-cytidylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> <smiles>S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is dimethyl sulfoxide-d6. It has the role of NMR solvent .  It is also related to or classified as sulfoxide  . It is also related to or classified as volatile organic compound , deuterated compound .


The molecule <smiles>Cc1ccc(C)c2ccccc12</smiles> <smiles>Cc1ccc(C)c2ccccc12</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 4. It is also related to or classified as dimethylnaphthalene .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is ADP-alpha-D-ribose 1'',2''-cyclic phosphate. Its functional parent is ADP-alpha-D-ribose . It is a conjugate acid of ADP-alpha-D-ribose 1'',2''-cyclic phosphate(3-) . It is also related to or classified as ribose monophosphate .


The molecule <smiles>[NH3+]C1=CC=C(C=C1)C(O)=O</smiles> <smiles>[NH3+]C1=CC=C(C=C1)C(O)=O</smiles> is A primary ammonium ion that is the conjugate acid of 4-aminobenzoic acid resulting from the protonation of the amino group. It is a conjugate acid of 4-aminobenzoic acid . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br</smiles> is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1</smiles> is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan.


The molecule <smiles>C1=CC=C(C=C1)C#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile.


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> <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 A diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has the role of vasoconstrictor agent . It has the role of Escherichia coli metabolite . It is a conjugate acid of P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-) . It is also related to or classified as diadenosyl pentaphosphate .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38913. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> is Kaempferol 3-O-glucosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl</smiles> is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has a role as a herbicide safener. It is an aromatic ether, a monocarboxylic acid, an organochlorine compound and a member of quinolines.


The molecule <smiles>C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl</smiles> is 2-(3,4-dichlorophenyl)-2,3-dihydro-1,3-benzoxazole. It is also related to or classified as hemiaminal ether  . It is also related to or classified as 1,3-benzoxazoles .


The molecule <smiles>C1=CC(=CC(=C1)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine.


The molecule <smiles>C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. It is a 3-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.


The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> is (+)-Oryzanaphthopyran A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9). It is also related to or classified as S-substituted glutathione  .


The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(O)=O</smiles> is A synthetic tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.


The molecule <smiles>C=C=C=C</smiles> <smiles>C=C=C=C</smiles> is A cumulene containing 3 double bonds with formula C4H4. It is also related to or classified as cumulene  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion that is the conjugate base of nuclear fast red free acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a nuclear fast red free acid.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38955. 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\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue  acetylated on nitrogen and its serine residue L-glycero-alpha-D-heptosylated on oxygen. Its functional parent is Gly-Ser-Gly-Leu . It is also related to or classified as glycopeptide  . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as myo-inositol phosphate(2-) .


The molecule <smiles>CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC</smiles> is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.


The molecule <smiles>C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl</smiles> is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Perillanin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>Oc1c(oc2ccccc2c1=O)-c1ccccc1</smiles> <smiles>Oc1c(oc2ccccc2c1=O)-c1ccccc1</smiles> is A monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a conjugate acid of flavonol(1-) . It is also related to or classified as flavonols  . It is also related to or classified as monohydroxyflavone .


The molecule <smiles>CC[C@@H](C)C[C@@H]1CCCN(CC)C1</smiles> <smiles>CC[C@@H](C)C[C@@H]1CCCN(CC)C1</smiles> is A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'R,3S)-configuration. It is also related to or classified as 1-ethyl-3-(2-methylbutyl)piperidine  .


The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)O</smiles> is a carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a hydroxy monocarboxylic acid and a carboxylic ester. It is a conjugate acid of a 3-hydroxydecanoyl-3-hydroxydecanoate.


The molecule <smiles>CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a hydroxy monocarboxylic acid and a tertiary alcohol.


The molecule <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> is A trisaccharide derivative that consists of two 3,6-dideoxy-alpha-L-xylo-hexopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=CC=N5</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=CC=N5</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)C[C@H]1CCCN(CC)C1</smiles> <smiles>CC[C@H](C)C[C@H]1CCCN(CC)C1</smiles> is A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'S,3R)-configuration. It is also related to or classified as 1-ethyl-3-(2-methylbutyl)piperidine  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. It derives from a L-tryptophan and a L-isoleucine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O</smiles> is a seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has a role as an epitope. It is a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(N)=N)C=C1Br</smiles> <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(N)=N)C=C1Br</smiles> is purealidin L. It has the role of metabolite . It is also related to or classified as isoxazoles  .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has a role as a Papio hamadryas metabolite and a rat metabolite. It is a N-acylsphingosine and a Cer(d43:1). It derives from a pentacosanoic acid.


The molecule <smiles>OC(C(CC([C@H](C)O)=O)=O)=O</smiles> <smiles>OC(C(CC([C@H](C)O)=O)=O)=O</smiles> is A ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has the role of bacterial metabolite . Its functional parent is rhamnonic acid . It is a conjugate acid of 2,4-didehydro-3-deoxy-L-rhamnonate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerol 3-phosphate.


The molecule <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)=C(Br)[C@@H]3O)C=C1Br</smiles> <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)=C(Br)[C@@H]3O)C=C1Br</smiles> is aerothionin. It has the role of metabolite . It is also related to or classified as isoxazoles  .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\O/C=C/CCCCCCC(=O)O</smiles> is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a straight-chain fatty acid, a long-chain fatty acid and a divinyl ether fatty acid. It is a conjugate acid of a colnelenate.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#12 and a (5R)-5-hydroxyhexanoic acid.


The molecule <smiles>NC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1</smiles> <smiles>NC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1</smiles> is dichloroverongiaquinol. It has the role of metabolite . It is also related to or classified as amino alcohol .


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).


The molecule <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O</smiles> is cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid. It is a conjugate acid of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 12,20-dioxoleukotriene B4.


The molecule <smiles>CCS([O-])(=O)=O</smiles> <smiles>CCS([O-])(=O)=O</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .


The molecule <smiles>C1=CN(C=N1)CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It derives from an acetic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)OC</smiles> is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.


The molecule <smiles>COc1ccc(O)c(CC(N)=O)c1Br</smiles> <smiles>COc1ccc(O)c(CC(N)=O)c1Br</smiles> is subereaphenol D. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(=O)CC[C@@H]1NC=NC1=O</smiles> <smiles>OC(=O)CC[C@@H]1NC=NC1=O</smiles> is (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide . It is also related to or classified as imidazoles .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate.


The molecule <smiles>O=C(N1CCCCC1)/C=C/C2=CC=CC=C2</smiles> <smiles>O=C(N1CCCCC1)/C=C/C2=CC=CC=C2</smiles> is (E)-N-Cinnamoylpiperidine. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C(O)[C@H](N)CC1=C(C=C(C=C1C)C)C</smiles> <smiles>O=C(O)[C@H](N)CC1=C(C=C(C=C1C)C)C</smiles> is A 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position.  It is also related to or classified as 2,4,6-trimethylphenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>COc1c(Br)cc(cc1Br)\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>COc1c(Br)cc(cc1Br)\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O</smiles> is subereamine B. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is a conjugate base of a D-mannarate(1-). It is an enantiomer of a L-mannarate(2-).


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>CC(CNC(=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-ureidoisobutyric acid.


The molecule <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O</smiles> is the furanose form of D-tagatose. It is also related to or classified as D-tagatose  .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>COc1ccc(\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc1Br</smiles> <smiles>COc1ccc(\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc1Br</smiles> is subereamine A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has a role as a metabolite, a human metabolite and a mouse metabolite.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O</smiles> is a triterpenoid saponin that is the tetrasaccharide derivative of hederagenin. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as an antifungal agent, a molluscicide and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a hydroxy monocarboxylic acid and a tetrasaccharide derivative. It derives from a hederagenin.


The molecule <smiles>C=1C(N(C)C(=O)C(OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> <smiles>C=1C(N(C)C(=O)C(OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> is A member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , 1,3-benzoxazoles .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc2ccc(=O)oc2cc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc2ccc(=O)oc2cc1O</smiles> is Ostruthin. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C(/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has a role as an anti-inflammatory agent. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CSC1=CN=C(C(=C1C#N)C(F)(F)F)C2=CC=CS2</smiles> is a nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is a member of pyridines, a member of thiophenes, a nitrile, an organofluorine compound and an aryl sulfide.


The molecule <smiles>COc1ccc2ccc(=O)oc2c1CC=C(C)C</smiles> <smiles>COc1ccc2ccc(=O)oc2c1CC=C(C)C</smiles> is osthole. It has the role of metabolite . It is also related to or classified as coumarins , botanical anti-fungal agent .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)O</smiles> is a nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs).


The molecule <smiles>COC1=CC=C(C=C1)CCN</smiles> is a primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It derives from a hydride of a 2-phenylethylamine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C=C(\C)C(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O</smiles> <smiles>C\C=C(\C)C(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O</smiles> is ostruthol. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.


The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\C(C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\C(C/C=C\CCCC(=O)[O-])O</smiles> is A hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin anion .


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is 7-amino-4-hydroxy-3-({4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonic acid in which one of the amino hydrogens is replaced by a benzoyl group. The disodium salt is the histological dye 'Sirius red 4B'. It has a role as a fluorochrome, a histological dye, an environmental contaminant and a poison. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, a naphthalenesulfonic acid and a member of benzamides. It is a conjugate acid of a Sirius red 4B(2-).


The molecule <smiles>Cn1c(N)nc2c1ccc1ncccc21</smiles> <smiles>Cn1c(N)nc2c1ccc1ncccc21</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has the role of carcinogenic agent . It is also related to or classified as imidazoquinoline .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-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)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> is A furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as furanocoumarin .


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)CC3CC3</smiles> <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)CC3CC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-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>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O</smiles> is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. It derives from a myo-inositol.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol pentakisphosphate(13-).


The molecule <smiles>OP(O)(=O)C(Cl)(Cl)P(O)(O)=O</smiles> <smiles>OP(O)(=O)C(Cl)(Cl)P(O)(O)=O</smiles> is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has the role of antineoplastic agent . It has the role of bone density conservation agent . It is a conjugate acid of clondronate(2-) . It is also related to or classified as organochlorine compound  .  It is also related to or classified as 1,1-bis(phosphonic acid)  . It is also related to or classified as one-carbon compound .


The molecule <smiles>CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12</smiles> is oxypeucedanin hydrate. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-Fasnall. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor . It has the role of anti-HIV agent . It has the role of apoptosis inducer . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as racemate .


The molecule <smiles>C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl</smiles> is an organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'. It is a tetrachlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.


The molecule <smiles>CSCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C([O-])=O</smiles> <smiles>CSCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Met-Phe-Met. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C</smiles> is a pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a hydroxy monocarboxylic acid. It derives from an ursane.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4C(O)CC(C(C4=C3O)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4C(O)CC(C(C4=C3O)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC</smiles> is Yellamycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


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=C(ON=C3C)C</smiles> <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=C(ON=C3C)C</smiles> is 1-[[(3R,9S,10S)-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-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(CO)=C21</smiles> <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(CO)=C21</smiles> is 17-hydroxyjolkinolide B. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C=1C(N(C)C(=O)[C@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> <smiles>C=1C(N(C)C(=O)[C@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> is A 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has the role of phenoxy herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide  .


The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)[O-])O)O</smiles> is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.


The molecule <smiles>C(C(CCl)O)Cl</smiles> is a secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4℃, boiling point 174℃ at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. It has a role as a protic solvent and a cross-linking reagent. It is a secondary alcohol and an organochlorine compound.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(C)=C21</smiles> <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(C)=C21</smiles> is jolkinolide B. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxyhexacosanoyl-CoA.


The molecule <smiles>CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is an all-trans-4-hydroxyretinoate that is the conjugate base of (S)-all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-all-trans-4-hydroxyretinoic acid.


The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(CO)=C21</smiles> <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(CO)=C21</smiles> is 17-hydroxyjolkinolide A. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C1([C@@](C(=C(C(=C1C)O)C(=O)O)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> <smiles>C1([C@@](C(=C(C(=C1C)O)C(=O)O)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is A sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has the role of Aspergillus metabolite . It is a conjugate acid of (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate .  It is also related to or classified as enol  .    It is also related to or classified as enone  . It is also related to or classified as sesterterpenoid , 5-oxo monocarboxylic acid , 3-hydroxy monocarboxylic acid , cyclic terpene ketone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NO)O</smiles> is a hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has a role as an antibacterial drug, a trypanocidal drug, an EC 3.5.1.5 (urease) inhibitor and an EC 1.11.2.2 (myeloperoxidase) inhibitor. It is a member of phenols and a hydroxamic acid.


The molecule <smiles>CC1=C(C=C(C=C1NO)N)N</smiles> is a member of the class of aminotoluenes that is 2,4-diaminotoluene bearing an additional hydroxylamino substituent at position 6. It has a role as a xenobiotic metabolite. It is an aminotoluene and a member of hydroxylamines.


The molecule <smiles>[H]C(=O)[C@@H](N)CCC([O-])=O</smiles> <smiles>[H]C(=O)[C@@H](N)CCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. Its functional parent is valerate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as gamma-amino acid anion .


The molecule <smiles>CC(C(C)O)O</smiles> is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.


The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(C)=C21</smiles> <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(C)=C21</smiles> is jolkinolide A. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O</smiles> <smiles>[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O</smiles> is A HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate . It is also related to or classified as HEPES .


The molecule <smiles>Cn1c(=O)[nH]c2nc[nH]c2c1=O</smiles> <smiles>Cn1c(=O)[nH]c2nc[nH]c2c1=O</smiles> is A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has the role of mouse metabolite . Its functional parent is 7H-xanthine . It is also related to or classified as 1-methylxanthine .


The molecule <smiles>C[NH+]1CCC2=CC=CC=C2C1CC3=CC=CC=C3</smiles> is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline.


The molecule <smiles>CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)/C=C\\O)[C@H](C[C@H]([C@H]2O)C)O)O</smiles> is a carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. It has a role as a metabolite, an EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor, a HIV-1 integrase inhibitor and an antifungal agent. It is an enol, an enone, a secondary alcohol and a carbobicyclic compound.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(CC1=C)C(=O)[C@H]2O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(CC1=C)C(=O)[C@H]2O</smiles> is ent-13S-hydroxy-16-atisene-3,14-dione. It has the role of metabolite . It is also related to or classified as diterpenoid  .


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=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N</smiles> is an organooxygen compound, an organonitrogen compound and a tert-butyl ester. It derives from an alpha-amino acid.


The molecule <smiles>C1(C[C@](CC(=C1O)O)(CO)O)=O</smiles> <smiles>C1(C[C@](CC(=C1O)O)(CO)O)=O</smiles> is A member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a conjugate acid of (R)-demethyl-4-deoxygadusol(1-) .   It is also related to or classified as enone  . It is also related to or classified as tetrol , cyclohexenones .


The molecule <smiles>C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]</smiles> is an organic chloride salt of trospium. It is an antispasmodic drug used for the treatment of overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic chloride salt and a quaternary ammonium salt. It contains a trospium.


The molecule <smiles>[H][C@]12CC[C@]34OC(=O)[C@@](O)([C@@]3([H])[C@]1(C)CCCC2(C)C)C12Oc3cc(OC)c(C(C)=O)c(O)c3C=C1C(=O)O[C@@]42[H]</smiles> <smiles>[H][C@]12CC[C@]34OC(=O)[C@@](O)([C@@]3([H])[C@]1(C)CCCC2(C)C)C12Oc3cc(OC)c(C(C)=O)c(O)c3C=C1C(=O)O[C@@]42[H]</smiles> is langduin D. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C(CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate.


The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is a ribulose 1-phosphate in which ribulose has D-configuration. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1-phosphate(2-).


The molecule <smiles>OC[C@@]1(O)CC([O-])=C(O)C(=O)C1</smiles> <smiles>OC[C@@]1(O)CC([O-])=C(O)C(=O)C1</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)CC(=O)[C@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)CC(=O)[C@H]2C(C)C</smiles> is langduin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is a trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a hydroxy fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and an icosanoid. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. It has a role as a hepatoprotective agent and a plant metabolite. It is a monosaccharide derivative, an alpha-L-arabinofuranoside, a tetrahydroxyflavone and a quercetin O-glycoside.


The molecule <smiles>C123C(OC4(C5(O1)C(C(CO5)O)OC4=O)O)(C(OC2C(CO3)O)=O)O</smiles> <smiles>C123C(OC4(C5(O1)C(C(CO5)O)OC4=O)O)(C(OC2C(CO3)O)=O)O</smiles> is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is also related to or classified as tetrol , organic heteropentacyclic compound , cyclic hemiketal .


The molecule <smiles>[H][C@@]12C=C(C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C)C=O</smiles> <smiles>[H][C@@]12C=C(C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C)C=O</smiles> is 12-deoxyphorbaldehyde-13-hexadecanoate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N</smiles> is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-(3-carboxylatopropionyl)-L-arginine(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. It is a sialotetraosylceramide and a lactone. It derives from a ganglioside GM1.


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C</smiles> is 12-deoxyphorbol-13-hexadecanoate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>CC(C([O-])=O)C(=C)C([O-])=O</smiles> <smiles>CC(C([O-])=O)C(=C)C([O-])=O</smiles> is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-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]-1-methyl-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>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles> is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a hydroxypolyether, a pentaethylene glycol and a primary alcohol.


The molecule <smiles>[C@@]12(CC[C@@]3(C)[C@@]([C@@]1(CC[C@@]4([C@]2(C)C(CC(C4)=O)=O)[H])[H])([H])CCC3=O)[H]</smiles> <smiles>[C@@]12(CC[C@@]3(C)[C@@]([C@@]1(CC[C@@]4([C@]2(C)C(CC(C4)=O)=O)[H])[H])([H])CCC3=O)[H]</smiles> is 5alpha-androstan-1,3,17-trione. It is also related to or classified as steroid 1,3-dione  . It is also related to or classified as 17-oxo steroid  .


The molecule <smiles>CC(C)OC1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is a carbamate ester and an aromatic ether. It derives from a methylcarbamic acid and a 2-isopropoxyphenol.


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by prenyl groups at positions 6 and 8 respectively. Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is 12-deoxyphorbol-13,20-diacetate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>O=C(O)[C@@H](N)CC1=C(C=C(C=C1C)C)C</smiles> <smiles>O=C(O)[C@@H](N)CC1=C(C=C(C=C1C)C)C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6.   It is also related to or classified as 2,4,6-trimethylphenylalanine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a member of furans, a pentacyclic triterpenoid, a secondary alcohol and a limonoid.


The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O</smiles> <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O</smiles> is A member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has the role of Aspergillus metabolite . Its functional parent is o-orsellinic acid . It is a conjugate acid of 3,5-dimethylorsellinate . It is also related to or classified as dihydroxybenzoic acid , resorcinols .


The molecule <smiles>C([C@H](C(=O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-phospho-D-glyceroyl dihydrogen phosphate.


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is prostratin. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>CC1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> <smiles>CC1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> <smiles>[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. Its functional parent is aflatoxin B1 . It is also related to or classified as aflatoxin .


The molecule <smiles>C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)N</smiles> is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a substituted aniline.


The molecule <smiles>[NH3+][C@@H](CC(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>[O-]Br=O</smiles> is a monovalent inorganic anion obtained by deprotonation of bromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a bromous acid.


The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside C. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C([O-])=O</smiles> <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O</smiles> is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O</smiles> is an aminonaphthalenesulfonic acid that is the free acid form of trypan blue dye. It has a role as a dye. It is a member of naphthols, an aminonaphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a trypan blue(4-).


The molecule <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> is A hopanoid that is bacteriohopanetetrol carrying a beta-D-glucosaminyl residue at position 35. It has the role of bacterial metabolite . Its functional parent is bacteriohopane-32,33,34,35-tetrol .  It is also related to or classified as D-glucosaminide  . It is also related to or classified as hopanoid  . It is also related to or classified as triol , monosaccharide derivative .


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)CC3=CC=CC=C3</smiles> <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)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,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]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside B. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has the role of xenobiotic metabolite . Its functional parent is aflatoxin B1 .   It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , triol , aromatic ether , aromatic ketone .


The molecule <smiles>COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)OC</smiles> <smiles>COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)OC</smiles> is 5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-arabinopyranose, beta-D-glucopyranose, and alpha-L-arabinopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-alpha-L-Arap.


The molecule <smiles>[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is isocitrate(2-). It is a conjugate acid of isocitrate(3-) . It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> is the 2-chloro derivative of cis-4-carboxymethylenebut-2-en-1,4-olide. Its functional parent is cis-4-carboxymethylenebut-2-en-4-olide . It is a conjugate acid of cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide .  It is also related to or classified as 2-chloro-4-carboxymethylenebut-2-en-1,4-olide  . It is also related to or classified as chlorodienelactone .


The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside A. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>CC12CCC(CC1CCC3C2CCC4(C3CC=C4C5=CC=CC=C5)C)O</smiles> <smiles>CC12CCC(CC1CCC3C2CCC4(C3CC=C4C5=CC=CC=C5)C)O</smiles> is 10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is a 1-acyl-sn-glycerol, a 1-monopalmitoylglycerol and a monoacylglycerol 16:0. It is an enantiomer of a 3-palmitoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is isovitexin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C(O)CCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)=O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C(O)CCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)=O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has the role of antigen . Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine.