The molecule <smiles>CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I</smiles> is a carbohydrazide obtained by formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. An antagonist at the CB1 cannabinoid receptor. It has a role as a CB1 receptor antagonist, an apoptosis inducer, an antidepressant and an antineoplastic agent. It is a member of pyrazoles, a dichlorobenzene, an organoiodine compound, an amidopiperidine and a carbohydrazide.


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(CCCO)cc1OC</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(CCCO)cc1OC</smiles> is (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O</smiles> is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.


The molecule <smiles>O(C=1C=C(CC)C(O)=C(O)C1O)C</smiles> <smiles>O(C=1C=C(CC)C(O)=C(O)C1O)C</smiles> is 4-ethyl-6-methoxybenzene-1,2,3-triol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. Its functional parent is cyclohexa-1,5-diene-1-carbonyl-CoA . It is a conjugate acid of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@](O)(CC[C@H](C[C@H]4C1)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@](O)(CC[C@H](C[C@H]4C1)O)C)C)CC(C)C</smiles> is Flavichalasine B. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O</smiles> is a amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is a member of neuraminic acids, a partially-defined glycan, an amino disaccharide, a member of acetamides and a monocarboxylic acid.


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(CCCO)cc1OC</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(CCCO)cc1OC</smiles> is (7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O</smiles> is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-).


The molecule <smiles>OC(=O)C(\O)=C/C=C\C(=O)Oc1ccccc1O</smiles> <smiles>OC(=O)C(\O)=C/C=C\C(=O)Oc1ccccc1O</smiles> is 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid. Its functional parent is sorbic acid . It is a conjugate acid of 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate . It is also related to or classified as 6-oxo monocarboxylic acid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. Its functional parent is strophanthidin . It is also related to or classified as steroid aldehyde , 14beta-hydroxy steroid , cardenolide glycoside , 19-oxo steroid , 5beta-hydroxy steroid , steroid saponin .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).


The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is 5-Methoxygalbelgin. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O</smiles> is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.


The molecule <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@](CCCNC(C=CC4)=O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@](CCCNC(C=CC4)=O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> is A polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with  antiprotozoal and cytotoxic activities. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of antiprotozoal drug . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as lactam  . It is also related to or classified as polyketide  .  It is also related to or classified as enone  . It is also related to or classified as organic heteropentacyclic compound , azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CNC2=CC(=CC(=C2)C)C</smiles> is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine.


The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is Veraguensin. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively. Its functional parent is 17alpha-estradiol . It is a conjugate acid of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.


The molecule <smiles>O(C1=CC(O)=C(C=C1)/C=C/CO)C</smiles> <smiles>O(C1=CC(O)=C(C=C1)/C=C/CO)C</smiles> is 2-(3-hydroxyprop-1-en-1-yl)-5-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.


The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid, a tertiary alcohol, an organic heteropentacyclic compound and a methyl ester. It derives from a tabersonine. It is a conjugate base of a 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.


The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is Ganschisandrin. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O</smiles> is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.


The molecule <smiles>C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F</smiles> <smiles>C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F</smiles> is A fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor .   It is also related to or classified as difluorobenzene  . It is also related to or classified as monocarboxylic acid , quinolines , N-alkylpiperazine , fluoroquinolone antibiotic .


The molecule <smiles>OP1(=O)OP(O)(=O)OP(O)(=O)O1</smiles> <smiles>OP1(=O)OP(O)(=O)OP(O)(=O)O1</smiles> is the cyclic anhydride of triphosphoric acid. It is a conjugate acid of cyclotriphosphate(3-) . It is also related to or classified as phosphorus oxoacid , inorganic heterocyclic compound , cyclic phosphorus acid anhydride .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide comprising of alpha-Neu5Ac-(2->3)-beta-D-gal-(1->4)-D-glc in which the D-glc residue is substituted by an alpha-L-Fuc group at position 3. It is found in human milk. It has the role of human metabolite . It is also related to or classified as neuraminic acids , amino tetrasaccharide .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.


The molecule <smiles>COc1cc(C[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O</smiles> <smiles>COc1cc(C[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O</smiles> is Ligraminol E. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxyandrostan-3-one  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a pyroglutamylglutamine.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO</smiles> is A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is corticosterone . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 21-hydroxy steroid , 18-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4S,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>COc1ccc(C[C@@H](CO)Oc2ccc(CCCO)cc2OC)cc1OC</smiles> <smiles>COc1ccc(C[C@@H](CO)Oc2ccc(CCCO)cc2OC)cc1OC</smiles> is Ligraminol D. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@@H]3C[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@@H]3C[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino sugar , amino trisaccharide .


The molecule <smiles>C(COCCOCCN=[N+]=[N-])C(C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN)C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN</smiles> is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> is A steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is also related to or classified as digitoxoside , cardenolide glycoside , steroid ester , steroid saponin , monosaccharide derivative .


The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (9Z,12Z)-hexadecadienoic acid. It is a conjugate acid of a (9Z,12Z)-hexadecadienoyl-CoA(4-).


The molecule <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@@H](C)Oc1ccc(cc1OC)\C=C/C</smiles> <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@@H](C)Oc1ccc(cc1OC)\C=C/C</smiles> is Ligraminol C. It has the role of metabolite . Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is (4R,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSc1ncnc2[nH]cnc12</smiles> <smiles>CSc1ncnc2[nH]cnc12</smiles> is A thiopurine that is 9H-purine substituted by a methylsulfanyl group at position 6. It is also related to or classified as thiopurine .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O</smiles> is a macrolide antibiotic useful for the treatment of bacterial infections. It has a role as an antibacterial drug, an environmental contaminant and a xenobiotic.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> is Ligraminol B. It has the role of metabolite . It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC1=C2C(C[C@@H](CC(O)=O)O1)=Cc1cccc(O)c1C2=O</smiles> <smiles>CC1=C2C(C[C@@H](CC(O)=O)O1)=Cc1cccc(O)c1C2=O</smiles> is A member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively.  It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , cyclic ketone , aromatic ketone , naphthopyran .


The molecule <smiles>CCCCC/C=C\\CCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-4-decenoic acid.


The molecule <smiles>CCCCC(O)=O</smiles> <smiles>CCCCC(O)=O</smiles> is A straight-chain saturated fatty acid containing five carbon atoms. It has the role of plant metabolite . It is a conjugate acid of valerate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has the role of xenobiotic . It has the role of allergen . It has the role of bacterial metabolite . It has the role of environmental contaminant . Its functional parent is tylactone . It is also related to or classified as aldehyde  .   It is also related to or classified as enone  . It is also related to or classified as leucomycin , macrolide antibiotic , disaccharide derivative , monosaccharide derivative .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O</smiles> is a methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a gout suppressant, a xenobiotic, an environmental contaminant and a drug allergen. It is a monocarboxylic acid and a methoxynaphthalene. It is a conjugate acid of a naproxen(1-).


The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is Ligraminol A. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid.


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N)C)C)=O)C8(OC8C)C</smiles> is Altromycin G. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> is A steroid ester that is the 3-acetyl derivative of gitoxigenin. Its functional parent is gitoxigenin . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid , steroid ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively. It is a phosphatidylcholine O-40:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)\C=C(/C)CC)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)\C=C(/C)CC)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide E. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>Oc1ccc(cc1)C([O-])=O</smiles> <smiles>Oc1ccc(cc1)C([O-])=O</smiles> is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . Its functional parent is benzoate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)CC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-).


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> is A glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (2E,4E)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide D, (rel)-. It has the role of metabolite . It is also related to or classified as carbonyl compound .


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@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H](CC[C@@]7(C6=CC[C@H]5C4(C)C)C)[C@@H]8C[C@H](O[C@H]8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid.


The molecule <smiles>CCCC(O)=O</smiles> <smiles>CCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has the role of Mycoplasma genitalium metabolite . It has the role of human urinary metabolite . It is a conjugate acid of butyrate . It is also related to or classified as fatty acid 4:0  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17-HETE.


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(C)O)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(C)O)[C@H](OC(=O)C(\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C</smiles> is Athrolide C, (rel)-. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME.


The molecule <smiles>O=C1[C@H](O)CCC([C@H]2[C@H]1[C@@H](O)C(=O)[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@H]24)C)CC(C)C)=C</smiles> <smiles>O=C1[C@H](O)CCC([C@H]2[C@H]1[C@@H](O)C(=O)[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@H]24)C)CC(C)C)=C</smiles> is Flavichalasine A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=[OH+])O)NC(=O)[C@H]2COC(=N2)C3=CC=CC=C3O)O.[Fe]</smiles> is an iron coordination entity, being a complex of mycobactin T with iron(III). It derives from a desferrimycobactin T.


The molecule <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> is Athrolide B. It has the role of metabolite . It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline.


The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has the role of plant metabolite . It is also related to or classified as methyl myo-inositols .


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


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol.


The molecule <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> is Athrolide A. It has the role of metabolite . It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I</smiles> <smiles>C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is also related to or classified as organoiodine compound  . It is also related to or classified as pentol  . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O)O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid.


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NC(C)C)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NC(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. Its functional parent is abacavir . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N[C@@H](C)CC)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N[C@@H](C)CC)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent . Its functional parent is abacavir . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>C/C(=C\\C(=O)OC)/OP(=O)(OC)OC</smiles> is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an avicide. It derives from a methyl 3-hydroxybut-2-enoate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is  kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has the role of metabolite . It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as rutinoside  . It is also related to or classified as trihydroxyflavone , disaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose.


The molecule <smiles>O=C1OC(C(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)CC(C)C)CC=2C1=C(O)C=CC2</smiles> <smiles>O=C1OC(C(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Xenocoumacin 1. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> is A steroid ester that is the 3,12-diacetyl derivative of digoxigenin. Its functional parent is digoxigenin . It is also related to or classified as 14beta-hydroxy steroid , steroid ester .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>CCOC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CCOC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is Caffeic acid ethyl ester. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C</smiles> is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite, a protein kinase inhibitor and an anti-inflammatory agent. It is a meroterpenoid, a carbobicyclic compound, a monohydroxybenzoic acid and a member of octahydronaphthalenes.


The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO</smiles> is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has the role of cofactor . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as vitamin C , ascorbate .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2</smiles> is A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]</smiles> is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has a role as a mammalian metabolite. It derives from an arachidonate. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@H](CCc6cc(O)ccc6C)[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@H](CCc6cc(O)ccc6C)[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 3,9beta-hydroxy-22alpha,23alpha-epoxy-9(10)-seco-solanida-1,3,5(10)-triene, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H]([C@H]([C@@H]4[C@H]1O)O)CC5)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H]([C@H]([C@@H]4[C@H]1O)O)CC5)C)C)CC(C)C</smiles> is Flavichalasine C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> is A steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has the role of metabolite . Its functional parent is digoxigenin . It is also related to or classified as digitoxoside , cardenolide glycoside , steroid saponin , monosaccharide derivative .


The molecule <smiles>CC1CCC(OC(=O)C1)C(C)C</smiles> is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.


The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)[C@@]6([H])CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)[C@@]6([H])CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 22alpha,23alpha-epoxy-solanida-1,4-dien-3-one, (rel)-. It has the role of metabolite . It is also related to or classified as oxo steroid .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. Its functional parent is maltose . Its functional parent is alpha-cellobiose . It is also related to or classified as glucotriose .


The molecule <smiles>C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin.


The molecule <smiles>C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.


The molecule <smiles>COC1=NN(C(=O)S1)CSP(=S)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one.


The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)C6=CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)C6=CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 22alpha,23alpha-epoxy-solanida-1,4,9-trien-3-one. It has the role of metabolite . It is also related to or classified as oxo steroid .


The molecule <smiles>[O-]C(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)c1ccccc1</smiles> is the simplest member of the class of  benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as benzoates .


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an ATP(4-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-triphosphate.


The molecule <smiles>OC(=O)C(Cl)(Cl)Cl</smiles> <smiles>OC(=O)C(Cl)(Cl)Cl</smiles> is A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. It has the role of metabolite . It has the role of carcinogenic agent . It has the role of mouse metabolite . Its functional parent is acetic acid . It is a conjugate acid of trichloroacetate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC([O-])=O)c2)[C@H]1C=C)C(=O)OC</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC([O-])=O)c2)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide N. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O</smiles> is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-neuraminic acid. It is a conjugate acid of a N-acetyl-alpha-neuraminate.


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)COC)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)COC)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O</smiles> is 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol. Its functional parent is scyllo-inositol . It is also related to or classified as guanidines .


The molecule <smiles>CSCCC(=O)C(\O)=C\O</smiles> <smiles>CSCCC(=O)C(\O)=C\O</smiles> is 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one. It is a conjugate acid of 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate .  It is also related to or classified as enone  . It is also related to or classified as methyl sulfide  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> is Gliovirin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=S1(=O)N2CN3CCN(C2)CN1C3</smiles> <smiles>O=S1(=O)N2CN3CCN(C2)CN1C3</smiles> is A polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is also related to or classified as polycyclic cage , sulfamides .


The molecule <smiles>C(CCNC(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide M. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O</smiles> is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.


The molecule <smiles>CC(=C)C1CCC2(C)CCCC(=C)C2C1</smiles> <smiles>CC(=C)C1CCC2(C)CCCC(=C)C2C1</smiles> is A selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has the role of plant metabolite . It is also related to or classified as selinene .


The molecule <smiles>C[S+](C)C</smiles> is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide L. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide composed of L-methionine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-methionine and a L-serine.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.


The molecule <smiles>NC1(N)Sc2nc3ccccc3nc2S1</smiles> <smiles>NC1(N)Sc2nc3ccccc3nc2S1</smiles> is A dithioloquinoxaline that is [1,3]dithiolo[4,5-b]quinoxaline in which both the hydrogens at position 2 are substituted by amino groups. It is also related to or classified as dithioloquinoxaline .


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)CC(=O)/C=C/C4=CC=C(C=C4)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide K. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)(C5CC5)F)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)(C5CC5)F)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent . It is also related to or classified as abacavir  . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>CC(O)c1ccc(O)cc1</smiles> <smiles>CC(O)c1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has the role of mouse metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C1CN2CN1CN1CCN(C2)C1</smiles> <smiles>C1CN2CN1CN1CCN(C2)C1</smiles> is an azatricycloalkane that is tricyclo[6.2.1.1(3,6)]dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a small-molecule BAX agonist. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as bridged compound , tetramine , azatricycloalkane .


The molecule <smiles>CCOCCC1(C(=O)NC(=O)NC1=O)OC2=CC=C(C=C2)OC3=CC=C(C=C3)F</smiles> is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.


The molecule <smiles>[Cl-].[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C(=O)OC</smiles> <smiles>[Cl-].[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide J. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is dexamethasone sodium m-sulfobenzoate. Its functional parent is dexamethasone . It is also related to or classified as sulfonatobenzoate .


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 purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-).


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->6)-D-Manp . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>OC(=O)CN(CC(O)=O)CP(O)(O)=O</smiles> <smiles>OC(=O)CN(CC(O)=O)CP(O)(O)=O</smiles> is A tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is also related to or classified as glycine derivative , phosphonic acids , amino dicarboxylic acid , tertiary amino compound .


The molecule <smiles>CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C</smiles> is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.


The molecule <smiles>C1CN[C@H](CN1)C(=O)[O-]</smiles> is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C([O-])=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide I. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a vernolic acid.


The molecule <smiles>OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O</smiles> <smiles>OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O</smiles> is A tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has the role of plant growth retardant . It is also related to or classified as glycine derivative , phosphonic acids , tertiary amino compound .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)N</smiles> is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-phenylalanine derivative.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC)/C(=C/Cc2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC)/C(=C/Cc2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C</smiles> is Lonijaposide H. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1S,2R,3R,4S,5S,6R-isomer). It has the role of plant metabolite . It is also related to or classified as methyl myo-inositols .


The molecule <smiles>C/C=C(\\C)/CC/C=C(\\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O</smiles> is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. Its functional parent is 6-aminohexanoic acid . It is also related to or classified as organobromine compound  . It is also related to or classified as N-acyl-amino acid , 2-nitrophenols .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O</smiles> is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](C)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](C)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide G. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O</smiles> is A derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. Its functional parent is scyllo-inositol . It is also related to or classified as guanidines .


The molecule <smiles>C[C@H](C(=O)O)N</smiles> is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion.


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NCC(C)C)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NCC(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent . Its functional parent is abacavir . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)O)C</smiles> <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)O)C</smiles> is Aigialomycin A. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)C</smiles> <smiles>O(CC1=CC=C(OC)C=C1)C(=O)C</smiles> is 4-Methoxybenzyl acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>CC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> is A univalent carboacyl group formed by loss of OH from the carboxy group of 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid. It is also related to or classified as univalent carboacyl group .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> is Lonijaposide F. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3S,4S,5S,6S-isomer). It has the role of plant metabolite . It is also related to or classified as methyl myo-inositols .


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O</smiles> is a biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has a role as a biomarker. It is a member of biphenyls, a tyrosine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> is A derivative of tropane having a hydroxy group at the 3-position. It has the role of mouse metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>[H]C(C)=CC([H])=CC(O)=O</smiles> <smiles>[H]C(C)=CC([H])=CC(O)=O</smiles> is A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a conjugate acid of sorbate .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hexadienoic acid , alpha,beta-unsaturated monocarboxylic acid , polyunsaturated fatty acid .


The molecule <smiles>[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O</smiles> <smiles>[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. Its functional parent is 4-oxohex-2-enedioate . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> <smiles>Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. Its functional parent is phenylacetic acid . It is also related to or classified as azide  . It is also related to or classified as bromobenzenes , 2-nitrophenols .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)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)CC3=NC=CS3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCCOC)N</smiles> is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide E. It has the role of metabolite . It is also related to or classified as terpene glycoside .


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]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).


The molecule <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)(O)=O</smiles> <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)(O)=O</smiles> is A 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of (S,S)-9,10-dihydroxyoctadecanoate . It is also related to or classified as 9,10-dihydroxyoctadecanoic acid  .


The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)C(=O)O</smiles> is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. It derives from a benzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.


The molecule <smiles>C(=O)(O)CC1=CC(=C(C(=C1)Br)O)[N+]([O-])=O</smiles> <smiles>C(=O)(O)CC1=CC(=C(C(=C1)Br)O)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is also related to or classified as phenylacetic acids , bromobenzenes , 2-nitrophenols .


The molecule <smiles>CC(C)=CCC\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\CO</smiles> <smiles>CC(C)=CCC\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\CO</smiles> is A long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol.  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as undecaprenols .


The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)N</smiles> is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> is Lonijaposide D. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CN1C2=C(C(=O)N=C1N)NC=N2</smiles> is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one.


The molecule <smiles>OC(=O)CS</smiles> <smiles>OC(=O)CS</smiles> is thioglycolic acid. It is a conjugate acid of thioglycolate(1-) . It is also related to or classified as sulfur-containing carboxylic acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](C[C@@]2([H])OC(=O)C(O)=C2c2ccccc2)[C@H]1C=C)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](C[C@@]2([H])OC(=O)C(O)=C2c2ccccc2)[C@H]1C=C)C(O)=O</smiles> is Loniphenyruviridoside D. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@@H](N)Cc1ccccc1</smiles> <smiles>C[C@@H](N)Cc1ccccc1</smiles> is A 1-phenylpropan-2-amine that has R configuration. It is also related to or classified as 1-phenylpropan-2-amine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 9-oxononanoic acid.


The molecule <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is 14'-apo-beta-carotenal.  It is also related to or classified as enal  . It is also related to or classified as carotenal .


The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1</smiles> <smiles>OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has the role of hapten . Its functional parent is 4-nitroaniline . Its functional parent is glutaric acid . It is also related to or classified as C-nitro compound , dicarboxylic acid monoamide , organic phosphoramidate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is (5S,6R,9R)-5-methoxy-3,6,9-trimethyl-14-[[4-oxanyl(oxo)methyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@@H](C[C@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@@H](C[C@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> is Loniphenyruviridoside C. It has the role of metabolite . Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively. It is an enantiomer of a (2R,4S)-terconazole.


The molecule <smiles>O(C=1C(O)=C(C=CC1O)C=C)C</smiles> <smiles>O(C=1C(O)=C(C=CC1O)C=C)C</smiles> is 4-ethenyl-2-methoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COCCCC/C(=N\\OCCN)/C1=CC=C(C=C1)C(F)(F)F</smiles> is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of (trifluoromethyl)benzenes. It has a role as an antidepressant, a serotonin uptake inhibitor and an anxiolytic drug. It derives from a (trifluoromethyl)benzene.


The molecule <smiles>[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C</smiles> is A  tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has the role of plant metabolite . It is also related to or classified as tirucallane triterpenoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine.


The molecule <smiles>C1CN(C(SCC)=O)CCCC1</smiles> <smiles>C1CN(C(SCC)=O)CCCC1</smiles> is A member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has the role of antispermatogenic agent . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as monothiocarbamic ester , azepanes .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H]([C@@H](C1)OC)O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H]([C@@H](C1)OC)O)O)C)C)CC(C)C</smiles> is Flavichalasine F. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)O)O</smiles> is a class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate acid of a ketomycolate type-3 (XIII').


The molecule <smiles>[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C</smiles> <smiles>[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C</smiles> is A heteroarenecarbaldehyde that is thiamine(1+) in which the 2-hydroxyethyl group has been replaced by a 2-oxoethyl group. It is also related to or classified as vitamin B1 , heteroarenecarbaldehyde .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


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)C3CCCCC3)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)C3CCCCC3)C</smiles> is 1-[(4R,7S,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>CC1(C2CC3C1(C3C2)C)C</smiles> is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@H](C[C@@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@H](C[C@@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> is Loniphenyruviridoside B, (rel)-. It has the role of metabolite . Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C(CO)C(C(=O)O)N</smiles> is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate.


The molecule <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. Its functional parent is octadecanoic acid . It is a conjugate acid of (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate . It is also related to or classified as hydroxyalkyl phosphate , carboxyalkyl phosphate .


The molecule <smiles>O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O</smiles> <smiles>O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. Its functional parent is sorbate . It is a conjugate acid of 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-) . It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is an UDP-sugar. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-beta-L-threo-pentopyranos-4-ulose(2-).


The molecule <smiles>[H][C@@]12C[C@@]([H])(OC=C1c1ccccc1)[C@@]1([H])[C@@H](OC=C(C(O)=O)[C@@]1([H])C2)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12C[C@@]([H])(OC=C1c1ccccc1)[C@@]1([H])[C@@H](OC=C(C(O)=O)[C@@]1([H])C2)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Loniphenyruviridoside A, (rel)-. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC</smiles> is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.


The molecule <smiles>O(C=1C=C(C=CC1O)/C=C/O)C</smiles> <smiles>O(C=1C=C(C=CC1O)/C=C/O)C</smiles> is 4-[(E)-2-hydroxyethenyl]-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1[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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative.


The molecule <smiles>C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C</smiles> <smiles>C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C</smiles> is A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is also related to or classified as aldehyde  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1CN(CCC1CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=CC5=CC[C@H](C[C@]56CC[C@]34O6)N(C)C)C)C</smiles> is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).


The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate base of a 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate.


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC</smiles> is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).


The molecule <smiles>O(C=1C(O)=C(CCC=O)C=CC1)C</smiles> <smiles>O(C=1C(O)=C(CCC=O)C=CC1)C</smiles> is 3-(2-hydroxy-3-methoxyphenyl)propanal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCN</smiles> is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.


The molecule <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-phenylalaninate.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> is A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the  3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as acetate ester  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)N</smiles> is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion.


The molecule <smiles>OC(=O)C(=O)\C=C\c1sc2ccccc2c1O</smiles> <smiles>OC(=O)C(=O)\C=C\c1sc2ccccc2c1O</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry. It is a conjugate acid of trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate . It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid  .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(CC[C@H]([C@@]([C@@H]4[C@H]1O)(O5)O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(CC[C@H]([C@@]([C@@H]4[C@H]1O)(O5)O)O)C)C)CC(C)C</smiles> is Flavichalasine E. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .