The molecule <smiles>C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc  . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc  .


The molecule <smiles>C[C@H](C(=O)OC)O</smiles> is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate.


The molecule <smiles>CC[C@@](C)(O)[C@@H](O)C(O)=O</smiles> <smiles>CC[C@@](C)(O)[C@@H](O)C(O)=O</smiles> is (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid. Its functional parent is valeric acid . It is a conjugate acid of (2R,3R)-2,3-dihydroxy-3-methylpentanoate . It is also related to or classified as dihydroxy monocarboxylic acid .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@@H]4[C@@H](CC(O[C@@H]4[C@@H](CO)O)(C(=O)O)O)O)[C@H](CO)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C</smiles> is Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(CCCC=N1)C(O)=O</smiles> <smiles>[H][C@]1(CCCC=N1)C(O)=O</smiles> is the (S)-enantiomer of 1-piperideine-6-carboxylic acid. It is a conjugate acid of (S)-1-piperideine-6-carboxylate . It is also related to or classified as 1-piperideine-6-carboxylic acid  .


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C</smiles> is a cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has a role as a fluorescent dye. It is a tertiary amine, a member of quinolines, a member of benzothiazoles and a cyanine dye.


The molecule <smiles>C1(NC(C(CC1)[NH3+])=O)=O</smiles> <smiles>C1(NC(C(CC1)[NH3+])=O)=O</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of pyroglutamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C(=C\\N)\\C(=O)[O-]</smiles> is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid.


The molecule <smiles>Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O</smiles> <smiles>Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O</smiles> is 6-Bromo-5E,9Z,13Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Quercetin 7-(6''-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1CCCC(=O)N1</smiles> <smiles>O=C1CCCC(=O)N1</smiles> is A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is also related to or classified as dicarboximide  . It is also related to or classified as piperidones .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).


The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an alpha-D-GalpA-(1->4)-D-GalpA(2-) in which both galacturonate units have alpha-D configuration. It is also related to or classified as alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-)  .


The molecule <smiles>S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O</smiles> <smiles>S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O</smiles> is [5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It is also related to or classified as organic sodium salt .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(OC)=C(OC)C4O)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(OC)=C(OC)C4O)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 7-O-Methyltectorigenin 4'-O-gentiobioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C1(NC(C(CC1)N)=O)=O</smiles> <smiles>C1(NC(C(CC1)N)=O)=O</smiles> is A dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. Its functional parent is piperidine-2,6-dione . It is also related to or classified as dicarboximide  . It is also related to or classified as piperidones , primary amino compound .


The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).


The molecule <smiles>C(NC(=N)NC)CC[C@@H](C(=O)O)N</smiles> <smiles>C(NC(=N)NC)CC[C@@H](C(=O)O)N</smiles> is A L-arginine derivative with a N(omega)-methyl substituent. It is a conjugate acid of N(omega)-methyl-L-argininate . It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has the role of human metabolite . Its functional parent is pristanic acid . It is a conjugate acid of pristanoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA .


The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> is A brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has the role of plant metabolite . Its functional parent is brassinolide . It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , steroid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid.


The molecule <smiles>OC(=O)C#C</smiles> <smiles>OC(=O)C#C</smiles> is A terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has the role of xenobiotic metabolite . It is a conjugate acid of propynoate .   It is also related to or classified as short-chain fatty acid  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid , monounsaturated fatty acid , alpha,beta-unsaturated monocarboxylic acid .


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


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Ceroplastic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O</smiles> is a docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a protectin D1. It is a conjugate acid of a 22-hydroxyprotectin D1(1-).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS([O-])(=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS([O-])(=O)=O)C)[H])C)[H])C</smiles> is A 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is also related to or classified as 5alpha-pregnane-3,20beta-diol disulfate anion .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS(O)(=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS(O)(=O)=O)C)[H])C)[H])C</smiles> is A steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate anion . It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate(2-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.


The molecule <smiles>CN(C)CCN(C)CCN(C)C</smiles> <smiles>CN(C)CCN(C)CCN(C)C</smiles> is pentamethyldiethylenetriamine. Its functional parent is diethylenetriamine . It is also related to or classified as polyazaalkane .


The molecule <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-]</smiles> <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-]</smiles> is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.


The molecule <smiles>C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O</smiles> <smiles>C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O</smiles> is A member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has the role of animal metabolite . Its functional parent is Photinus luciferin . It is a conjugate acid of firefly D-sulfoluciferin(2-) .    It is also related to or classified as imidothioate  . It is also related to or classified as aryl sulfate , benzothiazoles , 1,3-thiazolemonocarboxylic acid .


The molecule <smiles>C1=C(N(C=N1)P(=O)(O)O)C[C@@H](C(=O)O)N</smiles> is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO</smiles> is Cladrastin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C</smiles> is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is brassinolide. It has the role of plant growth stimulator . It has the role of plant hormone .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O</smiles> is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.


The molecule <smiles>C=CC=C</smiles> <smiles>C=CC=C</smiles> is A  butadiene with unsaturation at positions 1 and 3. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as butadiene  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has the role of human metabolite . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5</smiles> is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.


The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)CO)C)O)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)CO)C)O)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> is A brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has the role of Arabidopsis thaliana metabolite . Its functional parent is brassinolide .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 26-hydroxy steroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


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)CS(=O)(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and (at the reducing end) N-acetyl-D-glucosamine residues linked successively (1->2), (1->3) and (1->3). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C=1C=CC=C(C1OC)OS([O-])(=O)=O</smiles> <smiles>C=1C=CC=C(C1OC)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C1COCCN1CCCN</smiles> is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.


The molecule <smiles>Oc1ccccc1O</smiles> <smiles>Oc1ccccc1O</smiles> is A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has the role of genotoxin . It has the role of allelochemical . It has the role of plant metabolite . It is a conjugate acid of catecholate(1-) . It is also related to or classified as catechols  .


The molecule <smiles>C[C@H](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)O</smiles> is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA.


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


The molecule <smiles>O=C(CCCCCCCCC)CCCCCC(O)=O</smiles> <smiles>O=C(CCCCCCCCC)CCCCCC(O)=O</smiles> is 7-Keto palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C=1C=CC=C(C1OC)OS(O)(=O)=O</smiles> <smiles>C=1C=CC=C(C1OC)OS(O)(=O)=O</smiles> is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. Its functional parent is catechol . It is a conjugate acid of guaiacol sulfate(1-) . It is also related to or classified as monomethoxybenzene , aryl sulfate .


The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)O</smiles> is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate.


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> is (2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. Its functional parent is glucobrassicin . It is a conjugate acid of 4-hydroxyglucobrassicin(1-) . It is also related to or classified as indolyl carbohydrate , indolylmethylglucosinolic acid .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O</smiles> <smiles>COc1ccc2cc(ccc2c1)[C@H](C)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 the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of xenobiotic . It has the role of gout suppressant . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . It is a conjugate acid of naproxen(1-) . It is also related to or classified as monocarboxylic acid , methoxynaphthalene .


The molecule <smiles>C=C(C(=O)[O-])OP(=O)(O)O</smiles> is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid.


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC=3C=4C[C@H](O)[C@H](OC4C=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC=3C=4C[C@H](O)[C@H](OC4C=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1</smiles> <smiles>CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1</smiles> is the (R)-(+) (less active) enantiomer of timolol. It is also related to or classified as timolol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC</smiles> is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O</smiles> is A 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-oxo fatty acid , methyl-branched fatty acid .


The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)OS(O)(=O)=O</smiles> <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)OS(O)(=O)=O</smiles> is A member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has the role of drug metabolite . It has the role of fungal xenobiotic metabolite . Its functional parent is naproxen . It is a conjugate acid of desmethylnaproxen sulfate anion . It is also related to or classified as monocarboxylic acid , naphthalenes , aryl sulfate .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O.[Cl-]</smiles> is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.


The molecule <smiles>[H]C(CCCCCCCC)=C([H])C(O)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])C(O)=O</smiles> is an undecenoic acid having its double bond in the 2-position. It is also related to or classified as undecenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is a conjugate acid of glucobrassicin(1-) . It is also related to or classified as indolyl carbohydrate , indolylmethylglucosinolic acid .


The molecule <smiles>CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> <smiles>CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is JMV 390-1. It has the role of non-narcotic analgesic . It has the role of protease inhibitor . It is also related to or classified as dipeptide  .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)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](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)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 two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>CCCCC/C=C/C(C)=O</smiles> <smiles>CCCCC/C=C/C(C)=O</smiles> is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has the role of fumigant . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It is also related to or classified as enone  .


The molecule <smiles>CCCCC/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 octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA.


The molecule <smiles>O=C(CCCCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> <smiles>O=C(CCCCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> is 17-Oxo-20Z-hexacosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC1=CC(=CC(=C1)OC2=CC(=CC(=C2O)O)C)O</smiles> is a catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has a role as a metabolite, an antimalarial, an anti-HSV-1 agent, an antimycobacterial drug and an antineoplastic agent. It is a member of catechols and an aromatic ether. It derives from a diphenyl ether.


The molecule <smiles>CCC[NH2+][C@H]1CCC2=C(C1)SC(=[NH+]2)N</smiles> is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole.


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O</smiles> is F-10863D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A PC(18:3/0:0) in which the 1-acyl group is specified as alpha-linolenoyl. It is also related to or classified as lysophosphatidylcholine (18:3/0:0)  . It is also related to or classified as alpha-linolenoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC</smiles> is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](COP(=O)(O)O)O)O</smiles> is an optically active glycerol 1-phosphate having (S)-configuration. It has a role as an archaeal metabolite. It is a member of sn-glycerol 1-phosphates and a glycerol 1-phosphate. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 3-phosphate.


The molecule <smiles>OC(CCCCCCCCCCCCCC(O)=O)CO</smiles> <smiles>OC(CCCCCCCCCCCCCC(O)=O)CO</smiles> is Ustilic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C(CCCCCC)C(=CC=O)[H]</smiles> <smiles>C(CCCCCC)C(=CC=O)[H]</smiles> is A decenal in which the C=C bond is located at the 2-3 position.  It is also related to or classified as enal  . It is also related to or classified as decenals .


The molecule <smiles>CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.


The molecule <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2OC)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2OC)C3=CC(OC)=C(O)C=C3</smiles> is (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)(O)O)O)O</smiles> is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).


The molecule <smiles>C(CCCCCC)/C=C/C=O</smiles> <smiles>C(CCCCCC)/C=C/C=O</smiles> is A dec-2-enal in which the olefinic double bond has E configuration. It has the role of mutagen . It has the role of nematicide . It has the role of alarm pheromone . It is also related to or classified as 2-decenal  .


The molecule <smiles>C1=CC(=C(C=C1N)C=O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde.


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


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


The molecule <smiles>OC(CCCCCCCCCCCCCC(O)=O)CCCCCCCCCC</smiles> <smiles>OC(CCCCCCCCCCCCCC(O)=O)CCCCCCCCCC</smiles> is 15-Hydroxy-pentacosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.


The molecule <smiles>NCCNCCNCCN</smiles> <smiles>NCCNCCNCCN</smiles> is A polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It has the role of copper chelator . It is also related to or classified as tetramine , polyazaalkane .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC(O)=C(OC)C=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC(O)=C(OC)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C1(=C(C(=O)C1=O)O)O</smiles> is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.


The molecule <smiles>[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O</smiles> <smiles>[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O</smiles> is dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(OCCN)(=O)O)O)O)O)O)O)O)O)N)O)O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(OCCN)(=O)O)O)O)O)O)O)O)O)N)O)O)O</smiles> is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position.  It is also related to or classified as myo-inositol  . It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide phosphate , tetrasaccharide derivative .


The molecule <smiles>COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)O)O)C(=O)O</smiles> is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.


The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO)C=C3)CO</smiles> <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO)C=C3)CO</smiles> is Isoliquiritigenin 4,4'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.


The molecule <smiles>CSCCC=O</smiles> <smiles>CSCCC=O</smiles> is 3-methylthiopropanal. It has the role of prostaglandin antagonist . Its functional parent is propanal . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> is A prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is prostaglandin F1alpha . It is a conjugate acid of 6-oxoprostaglandin F1alpha(1-) . It is also related to or classified as prostaglandins Falpha  .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.


The molecule <smiles>[C@H]1([C@@H](CC(CCCCC(=O)[O-])=O)[C@H](C[C@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> <smiles>[C@H]1([C@@H](CC(CCCCC(=O)[O-])=O)[C@H](C[C@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)C=O)O</smiles> is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.


The molecule <smiles>CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> <smiles>CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cucurbitacin .


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


The molecule <smiles>O1C2(OCCCC2C)CCC(C1C(CC(O)C3OC4C(OC5(OC(CC5)/C=C/C(C6OC7(OC(CCC7OC(=O)CCCCCCCCCCCCCCC)CC(O)(C)C(O)=O)C=C(C6)C)C)CC4)C(O)C3=C)C)C</smiles> <smiles>O1C2(OCCCC2C)CCC(C1C(CC(O)C3OC4C(OC5(OC(CC5)/C=C/C(C6OC7(OC(CCC7OC(=O)CCCCCCCCCCCCCCC)CC(O)(C)C(O)=O)C=C(C6)C)C)CC4)C(O)C3=C)C)C</smiles> is 35S-Methylokadaic acid 7-hexadecanoate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@H]([C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+).


The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)OC)(C)C</smiles> <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)OC)(C)C</smiles> is Naphthacemycin A3. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[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](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>O(C(=O)CCC(OC)=O)C</smiles> <smiles>O(C(=O)CCC(OC)=O)C</smiles> is Dimethyl succinate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)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)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid).


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


The molecule <smiles>CSCCCO</smiles> <smiles>CSCCCO</smiles> is an alkyl sulfide that is  propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is propan-1-ol .  It is also related to or classified as methyl sulfide  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.


The molecule <smiles>O1C(C2=CC(O)=C(O)C(O)=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC(O)=C(O)C(O)=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Annulatin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>I\C=C\C(O)=O</smiles> <smiles>I\C=C\C(O)=O</smiles> is 3-Iodo-2E-acrylic acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OCCCCCC(=O)OC)C)NC=O)OC)O)NC=O</smiles> is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC=2C=C3OC(=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(O)C=C5)[C@@H]1O)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC=2C=C3OC(=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(O)C=C5)[C@@H]1O)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Kaempferol 3-rhamnoside-7-[6'''-ferulyglucosyl-(1->3)-rhamnoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.


The molecule <smiles>C(=O)C(=O)[O-]</smiles> is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid.


The molecule <smiles>CC(CC(=O)O)(C(=O)O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-).


The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> is Sempervirenoside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1NCCO1</smiles> <smiles>O=C1NCCO1</smiles> is an  oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has the role of metabolite . It is also related to or classified as carbamate ester , oxazolidinone .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O</smiles> is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.


The molecule <smiles>Cl[Ni]Cl</smiles> is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten.


The molecule <smiles>C\C=C/CCCCCCCC(O)=O</smiles> <smiles>C\C=C/CCCCCCCC(O)=O</smiles> is the cis-isomer of 9-undecenoic acid. It is also related to or classified as 9-undecenoic acid  .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Noranhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C</smiles> is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C)C(=O)C3C(O)=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)[C@@H]7OC([C@@H](O)C(O)C7O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C)C(=O)C3C(O)=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)[C@@H]7OC([C@@H](O)C(O)C7O)CO</smiles> is Diphylloside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> <smiles>C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is also related to or classified as 7,8-dihydrobiopterin  .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C2(O1)CN[C@H](C(=O)O2)CCC(=O)N)O)O)O</smiles> is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.


The molecule <smiles>Cn1cnc2ncnc(N)c12</smiles> <smiles>Cn1cnc2ncnc(N)c12</smiles> is adenine substituted with a methyl group at position N-7. It has the role of metabolite . It is also related to or classified as methyladenine .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is Triacontanedioic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1[C@@H]2N([C@H]3C4=C(O)C(=C(OC)C(=C4[C@@H](CO)N5[C@H]3[C@@H]6[C@H]2C[C@H]([C@H]5C#N)N6C)O)C)CC1</smiles> <smiles>O1[C@@H]2N([C@H]3C4=C(O)C(=C(OC)C(=C4[C@@H](CO)N5[C@H]3[C@@H]6[C@H]2C[C@H]([C@H]5C#N)N6C)O)C)CC1</smiles> is Cyanocycline C. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-hydroxyglucobrassicin. It is also related to or classified as indolylmethylglucosinolate  .


The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)O</smiles> <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)O</smiles> is A leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. Its functional parent is leukotriene C4 . It is a conjugate acid of 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as leukotriene  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as glutathione derivative , tricarboxylic acid .


The molecule <smiles>C=CC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).


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


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is Tetracosanedioic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)[O-]</smiles> <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , leukotriene anion .


The molecule <smiles>CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)OC(C3)C(C)(C)O)CC=C(C)C)C</smiles> is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone.


The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@H](O)CCCC(=O)O</smiles> <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@H](O)CCCC(=O)O</smiles> is A leukotriene  that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. Its functional parent is leukotriene C4 . It is a conjugate acid of 11,12-dihydro-12-oxoleukotriene C4(2-) . It is also related to or classified as organic sulfide  . It is also related to or classified as ketone  .  It is also related to or classified as leukotriene  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as glutathione derivative , tricarboxylic acid .


The molecule <smiles>C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).


The molecule <smiles>O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O</smiles> <smiles>O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O</smiles> is 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate. Its functional parent is sorbate . It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>ClC(Cl)=CC(O)=O</smiles> <smiles>ClC(Cl)=CC(O)=O</smiles> is 3,3-dichloroacrylic acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1C[C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]</smiles> <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , leukotriene anion .


The molecule <smiles>CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C</smiles> is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.


The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC=C(O)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> <smiles>O(C1[C@@H](OC(=O)C)C(O[C@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC=C(O)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> is Sagittain B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>BrC(CCCCCCCCCCCCCC)C=O</smiles> <smiles>BrC(CCCCCCCCCCCCCC)C=O</smiles> is 2-bromopalmitaldehyde. It is also related to or classified as aldehyde  . It is also related to or classified as organobromine compound  .


The molecule <smiles>C(/C=C\CCCCC(=O)O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O</smiles> <smiles>C(/C=C\CCCCC(=O)O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O</smiles> is A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. Its functional parent is leukotriene E4 . It is a conjugate acid of 20-carboxyleukotriene E4(2-) . It is also related to or classified as leukotriene  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC[C@H](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)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA.


The molecule <smiles>OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O</smiles> <smiles>OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O</smiles> is the (R)-enantiomer of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is a conjugate acid of (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate . It is also related to or classified as 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid  .


The molecule <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O</smiles> <smiles>CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O</smiles> is conjugate base of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C\CCCCC(=O)[O-])/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> <smiles>C(/C=C\CCCCC(=O)[O-])/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , leukotriene anion .


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)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.


The molecule <smiles>C\C=C\CCCCCCCC(O)=O</smiles> <smiles>C\C=C\CCCCCCCC(O)=O</smiles> is the trans-isomer of 9-undecenoic acid. It is also related to or classified as 9-undecenoic acid  .


The molecule <smiles>CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate.


The molecule <smiles>CC(=O)NC1=CC=NC(=O)N1</smiles> is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It is a pyrimidone, a nucleobase analogue and a member of acetamides. It derives from a cytosine.


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4 . It is a conjugate acid of 20,20-dihydroxyleukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as secondary alcohol  . It is also related to or classified as aldehyde hydrate  . It is also related to or classified as hydroxy polyunsaturated fatty acid .


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC.[Cl-]</smiles> is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.


The molecule <smiles>[H][C@]1(CCCC=N1)C([O-])=O</smiles> <smiles>[H][C@]1(CCCC=N1)C([O-])=O</smiles> is an optically active form of 1-piperideine-6-carboxylate having (S)-configuration. It is also related to or classified as 1-piperideine-6-carboxylate  .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .


The molecule <smiles>COC1=CC(=CC(=C1[O-])C2=C(C(=CC(=C2)C(=O)O)O)[O-])C(=O)O</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is an aromatic carboxylate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid.


The molecule <smiles>[H]C(C)=CCCCCCCCC(O)=O</smiles> <smiles>[H]C(C)=CCCCCCCCC(O)=O</smiles> is an undecenoic acid having its double bond in the 9-position. It is also related to or classified as undecenoic acid .


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


The molecule <smiles>CCCCCCCC\C=C\C(O)=O</smiles> <smiles>CCCCCCCC\C=C\C(O)=O</smiles> is A 2-undecenoic acid in which the olefinic double bond has E configuration. It is also related to or classified as 2-undecenoic acid  .


The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC=O</smiles> <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC=O</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. Its functional parent is leukotriene B4 . It is a conjugate acid of 12,20-dioxoleukotriene B4(1-) . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as enone  . It is also related to or classified as hydroxy polyunsaturated fatty acid , omega-oxo fatty acid .


The molecule <smiles>C[NH2+]CC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-fluoxetine. It is an enantiomer of a (R)-fluoxetine(1+).


The molecule <smiles>OC(=O)CCCCC(CC)C</smiles> <smiles>OC(=O)CCCCC(CC)C</smiles> is 6-Methyl caprylic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3'-O-methyltricetin substituted by an alpha-L-rhamnopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-rhamnoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, a trihydroxyflavone and a member of 3'-methoxyflavones. It derives from an alpha-L-rhamnopyranose and a 3'-O-methyltricetin.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as glycosylxylose .


The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is also related to or classified as 2-trans-abscisate  .


The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O</smiles> <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O</smiles> is A leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion , leukotriene anion , polyunsaturated fatty acid anion .


The molecule <smiles>CCC(=N)C(=O)O</smiles> is a dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine. It is a dehydroamino acid, a ketimine and a monocarboxylic acid. It is a tautomer of a 2-iminobutanoic acid zwitterion, a 2-aminobut-2-enoic acid zwitterion and a 2-aminobut-2-enoic acid.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of beta-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->6)-glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is alpha-D-mannose . It is also related to or classified as glycosylmannose .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C([O-])=O)NC(=O)C</smiles> <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C([O-])=O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite . It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of phenols, a tertiary alcohol and a member of pterocarpans. It derives from a 3,6,9-trihydroxypterocarpan.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC(OC)=C(O)C(OC)=C4)C=C(O)C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC(OC)=C(O)C(OC)=C4)C=C(O)C2)CO</smiles> is Peruvianoside II. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O</smiles> is A 2-trans-abscisic acid with (R)-configuration at the chiral centre. It is a conjugate acid of (R)-2-trans-abscisate . It is also related to or classified as 2-trans-abscisic acid  .


The molecule <smiles>CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)O)F</smiles> is a member of coumarins. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate (2-).


The molecule <smiles>CC[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O</smiles> is A leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4 . It is a conjugate acid of 20,20,20-trihydroxyleukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid .


The molecule <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> <smiles>O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> is Sutchuenoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3-(indol-3-yl)-2-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyrate.


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is Isopentacosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl</smiles> is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an aromatic fungicide. It derives from an isophthalonitrile.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It has a role as a histological dye. It contains a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> is A 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as 2'-deoxyadenosine phosphate , purine 2'-deoxyribonucleoside 3'-monophosphate .


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.


The molecule <smiles>CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> <smiles>CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is also related to or classified as biopterins , dihydropterin .


The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C(O)=O)NC(=O)C</smiles> <smiles>C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C(O)=O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is paracetamol . It is a conjugate acid of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate . It is also related to or classified as organic sulfide  . It is also related to or classified as phenols  . It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as acetamides .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine.


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)C(C)(C)O</smiles> is Meliasenin Q. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1C=COc2ccccc12</smiles> <smiles>C1C=COc2ccccc12</smiles> is A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is also related to or classified as chromene  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>[Be+2].O.O.O.O.[O-]S(=O)(=O)[O-]</smiles> is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.


The molecule <smiles>CCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>C1=CC(=C(C=C1C(C=O)O)O)O</smiles> is an aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions It has a role as a metabolite, a neurotoxin and a mouse metabolite. It is a member of catechols and an aldehyde.


The molecule <smiles>[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O</smiles> is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-). It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antineoplastic agent . It has the role of radiation protective agent . It has the role of apoptosis inducer . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CC(=C)/C=C/C=C(\\C)/C=C</smiles> is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite.


The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])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@]1([H])OC1(C)C</smiles> <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])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@]1([H])OC1(C)C</smiles> is Meliasenin P, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.


The molecule <smiles>OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> is A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has the role of xenobiotic . It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of environmental contaminant .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , piperazines , monochlorobenzenes .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-mannuronic acid in which the anomeric centre of the mannuronic acid fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-D-mannuronate.


The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@@H](OO)C(C)=C)C(=O)O2</smiles> <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@@H](OO)C(C)=C)C(=O)O2</smiles> is Meliasenin O. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1=C(C(=CC(=C1[O-])[O-])C(=O)O)C(=O)O</smiles> is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dihydroxyphthalic acid.


The molecule <smiles>CCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)[O-])C(=O)[O-])[NH3+])O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is an organic molecular entity and a carbohydrate acid derivative anion.


The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@H](OO)C(C)=C)C(=O)O2</smiles> <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@H](OO)C(C)=C)C(=O)O2</smiles> is Meliasenin N. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 3. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>CC(=O)N1CCCCC1</smiles> is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine and a monocarboxylic acid amide.


The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(C\C=C\C(C)(C)OO)C(=O)O2</smiles> <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(C\C=C\C(C)(C)OO)C(=O)O2</smiles> is Meliasenin M, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C([C@@H](C(=O)[O-])N)S</smiles> is the L-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a cysteinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteine and a L-cysteine zwitterion. It is a conjugate acid of a L-cysteinate(2-). It is an enantiomer of a D-cysteinate(1-).


The molecule <smiles>CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> <smiles>CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> is an organic cation that is 5-phenylphenazin-5-ium substituted by methyl groups at positions 2 and 8, and by amino groups at positions 3 and 7. The chloride salt is the histological dye 'safranin O'. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic cation , phenazines .