The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O</smiles> is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. Its functional parent is progesterone .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , 15beta-hydroxy steroid .


The molecule <smiles>C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]([C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N)O</smiles> is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of L-threonine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-threonine derivative.


The molecule <smiles>COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC.Cl</smiles> is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).


The molecule <smiles>N1/C(/C(=C(C1=O)C=C)C)=C/C=2NC(=C(C2C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)O)O)=O)CC=4NC(=C(C4CCC(=O)[O-])C)/C=C\5/NC(C(=C5C=C)C)=O</smiles> <smiles>N1/C(/C(=C(C1=O)C=C)C)=C/C=2NC(=C(C2C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)O)O)=O)CC=4NC(=C(C4CCC(=O)[O-])C)/C=C\5/NC(C(=C5C=C)C)=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the carboxy groups of (4E,15E)-bilirubin-IXalpha  C12-beta-D-glucosyluronic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1Oc2ccccc2C2Oc3ccccc3C12</smiles> <smiles>C1Oc2ccccc2C2Oc3ccccc3C12</smiles> is the simplest member of the class of pterocarpans that is 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene. It is also related to or classified as pterocarpans  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is hentriacontane. It has the role of antitubercular agent . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F</smiles> <smiles>C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F</smiles> is A member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has the role of TRPV channel modulator . It has the role of insecticide . It has the role of agrochemical .   It is also related to or classified as organofluorine compound  . It is also related to or classified as acetamides , pyridines , quinazolines .


The molecule <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C</smiles> <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C</smiles> is 1-[(4-fluorophenyl)methyl]-3-(2-furanylmethyl)-4-imino-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C/1=C\\[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC</smiles> is a germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, a gamma-lactone, an enoate ester and a cyclic ether.


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O</smiles> <smiles>[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O</smiles> is A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. Its functional parent is but-3-enoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as 1-benzothiophenes .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C</smiles> <smiles>N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C</smiles> is A member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has the role of EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor . It has the role of herbicide . It has the role of agrochemical .   It is also related to or classified as organochlorine compound  . It is also related to or classified as carbamate ester , aromatic ether , pyridazines , morpholines , cyclopropanes .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-39319. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H](CCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#9-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-).


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CN=C=S</smiles> is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes.


The molecule <smiles>CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O</smiles> <smiles>CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O</smiles> is Liposidomycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2'-deoxycytosine 5'-monophosphate(2-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)NCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCNC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5</smiles> <smiles>C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)NCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCNC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5</smiles> is major species at pH 7.3. See https://pdb101.rcsb.org/learn/structural-biology-highlights/anthrax-stealth-siderophores for structure. It is also related to or classified as iron coordination entity .


The molecule <smiles>C[C@H](CCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#9. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]P(=O)([O-])[O]</smiles> is an inorganic radical anion, a phosphate ion and a divalent inorganic anion. It is a conjugate base of a hydroxidotrioxidophosphate(.1-).


The molecule <smiles>C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3</smiles> is a monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an analgesic. It is a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a propionic acid.


The molecule <smiles>C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O</smiles> <smiles>C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O</smiles> is Inumakilactone A glycoside. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39324. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2</smiles> <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2</smiles> is 3-methyl-5-[[1-oxo-2-(2-pyridinylmethylamino)ethyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>O1C2=C(C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C=C1C(=O)C</smiles> <smiles>O1C2=C(C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C=C1C(=O)C</smiles> is Hallacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C(=O)([O-])C(CC(=O)NCCC[NH2+]CCCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCC[NH2+]CCCCNC(C2=CC=C(C(=C2)O)O)=O)O</smiles> <smiles>C(=O)([O-])C(CC(=O)NCCC[NH2+]CCCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCC[NH2+]CCCCNC(C2=CC=C(C(=C2)O)O)=O)O</smiles> is major species at pH 7.3. It has the role of siderophore . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (4R)-4-hydroxypentanoic acid . It is a conjugate acid of ascr#9(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl</smiles> is the hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media. It has a role as a photosensitizing agent, an antimicrobial agent and an antitubercular agent. It contains a lomefloxacin.


The molecule <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5</smiles> is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+).


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of methymycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl</smiles> <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl</smiles> is the beta-isomer of hexachlorocyclohexane. It has the role of persistent organic pollutant . It is also related to or classified as hexachlorocyclohexane  . It is also related to or classified as organochlorine pesticide .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)[O-])C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)[O-])C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dATP(3-) . It is also related to or classified as 2'-deoxyadenosine 5'-phosphate , purine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#9 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TTP.


The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N</smiles> is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an immunosuppressive agent, a prodrug, an antineoplastic agent, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).


The molecule <smiles>CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> <smiles>CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of histamine antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as N-alkylpiperazine , monochlorobenzenes .


The molecule <smiles>I[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]34SSC(C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)NC4=O</smiles> <smiles>I[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]34SSC(C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)NC4=O</smiles> is Iododithiobrevamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1</smiles> is A 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has the role of Mycoplasma genitalium metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is CDP . It is a conjugate acid of dCDP(3-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-diphosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3R,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C[C@H](CC\C=C\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC\C=C\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is 4-aminobenzoic acid . Its functional parent is ascr#7 . It is a conjugate acid of ascr#8(1-) .  It is also related to or classified as carboxamide  . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O</smiles> is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).


The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-).


The molecule <smiles>O1C(O)[C@H](OC([C@H](C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC([C@H](C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is (S)-lactate . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as O-acyl-ADP-D-ribose(2-)  .


The molecule <smiles>O=C(CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Paradol. It is also related to or classified as ketone  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>P(=O)([O-])(OC[C@H]([C@@H](O)[C@H](CN1C2=NC(=O)NC(C2(NC3=C1C=C(C)C(=C3)C)OO)=O)O)O)OP(=O)(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)[O-]</smiles> <smiles>P(=O)([O-])(OC[C@H]([C@@H](O)[C@H](CN1C2=NC(=O)NC(C2(NC3=C1C=C(C)C(=C3)C)OO)=O)O)O)OP(=O)(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)[O-]</smiles> is A FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. Its functional parent is FADH2(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC/C=C/C(=O)NC1=CC=C(C=C1)C([O-])=O)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O</smiles> <smiles>C[C@H](CC/C=C/C(=O)NC1=CC=C(C=C1)C([O-])=O)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O</smiles> is conjugate base of ascr#8. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It contains a retaspimycin(1+).


The molecule <smiles>CC(=O)C1=CC=CC=C1</smiles> is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.


The molecule <smiles>[H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)CCC[C@@]1(OC4=O)[C@]3([H])CC2</smiles> <smiles>[H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)CCC[C@@]1(OC4=O)[C@]3([H])CC2</smiles> is A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Kaempferol 3-sophoroside 7-glucuronide. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>C(=O)(C=1C=CN=CC1)[O-]</smiles> <smiles>C(=O)(C=1C=CN=CC1)[O-]</smiles> is A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid. It is also related to or classified as pyridinemonocarboxylate .


The molecule <smiles>[N+](=O)(Cl)[O-]</smiles> <smiles>[N+](=O)(Cl)[O-]</smiles> is A nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has the role of reagent . It has the role of oxidising agent . It has the role of apoptosis inducer . It is also related to or classified as chlorine molecular entity , nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has the role of fluorescent probe . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>C[C@H](CC\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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC\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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#7-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=C[C@@H]1C[C@H]([C@@H](O1)OC)[C@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[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)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C</smiles> is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a member of oxolanes and a tirucallane triterpenoid.


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)CC4=CC(=CC(=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-).


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has the role of mouse metabolite . Its functional parent is octanoic acid . It is a conjugate acid of S-octanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. It derives from a D-glucarate(2-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucarate(1-).


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


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has the role of mouse metabolite . Its functional parent is decanoic acid . It is a conjugate acid of S-decanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of cephalosporin C. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>CC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate.


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is the alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of 3-deoxy-alpha-D-manno-oct-2-ulosonate . It is also related to or classified as 3-deoxy-D-manno-octulosonic acid .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has the role of mouse metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of S-dodecanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cytidine 2'-phosphate.


The molecule <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O</smiles> <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O</smiles> is A member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a conjugate acid of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate . It is also related to or classified as aromatic amino acid , phenazines .


The molecule <smiles>CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is a conjugate acid of 17-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>NS(O)(=O)=O</smiles> <smiles>NS(O)(=O)=O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms. It is also related to or classified as sulfamic acids .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is the L-enantiomer of histidinate(1-),. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-histidinate(2-) . It is also related to or classified as histidinate(1-)  .


The molecule <smiles>C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a mthyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has the role of mouse metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of S-tetradecanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>C[C@@H]1CC[C@H](C12CC[C@@H]3C2=C[C@@]4([C@H]3C(CC4)(C)C)C)C</smiles> is a spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a spiro compound and a polycyclic olefin.


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is the L-enantiomer of histidinium(1+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-histidine . It is also related to or classified as histidinium(1+)  .


The molecule <smiles>CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2</smiles> is a member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has a role as a histological dye. It is a xanthene dye, an imine, an aromatic amine and a secondary amino compound. It is a conjugate base of an acridine red 3B(1+).


The molecule <smiles>OC[C@H](O)[C@@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of threitol. It has the role of algal metabolite . It is also related to or classified as threitol .


The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X.


The molecule <smiles>[O-]C(=O)C1CCCCC1</smiles> <smiles>[O-]C(=O)C1CCCCC1</smiles> is A monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)O</smiles> is A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is a conjugate acid of 16-HETE(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HETE .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.


The molecule <smiles>C1CC(=O)NC(=O)C1</smiles> is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a member of piperidones and a dicarboximide.


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is 7-methyl-GTP(1+). It is a conjugate acid of 7-methyl-GTP . It is also related to or classified as guanosine 5'-phosphate .


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 4'-deoxy-4'-iododoxorubicin. Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as organoiodine compound  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of S-hexadecanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>CC(CC1=CC=CC=C1)N(C)CC#C</smiles> is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is a glucosamine oligosaccharide consisting of 2-acetamido-alpha-D-glucopyranose and 2-acetamido-beta-D-glucopyranose joined together in sequence by a 1->4 glycosidic bond. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO</smiles> <smiles>CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO</smiles> is nemorubicin. Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as morpholines , anthracycline antibiotic .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.


The molecule <smiles>C[C@@H]([C@H](C(=O)O)O)C(=O)O</smiles> is an erythro-3-methylmalic acid. It is a conjugate acid of a D-erythro-3-methylmalate(2-). It is an enantiomer of a L-erythro-3-methylmalic acid.


The molecule <smiles>COC1=CC=CC=C1C(=O)O</smiles> is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has the role of mouse metabolite . Its functional parent is cholic acid . It is a conjugate acid of S-choloyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>NC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid and a member of pyridines.


The molecule <smiles>OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1</smiles> <smiles>OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1</smiles> is A 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diazepanone , ureas .


The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O</smiles> is A 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as jasmonic acid anion  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)OCCCOC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a guanidinium ion obtained by protonation of both guanidino groups of propamidine. It is a conjugate acid of a propamidine.


The molecule <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has the role of mouse metabolite . Its functional parent is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid . It is a conjugate acid of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO</smiles> <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is a conjugate base of an UDP-L-rhamnose.


The molecule <smiles>CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having acetyl as the acyl substituent. It has the role of human metabolite . Its functional parent is acetic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F</smiles> is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.


The molecule <smiles>OC(=O)C1CCC(=O)CC1</smiles> <smiles>OC(=O)C1CCC(=O)CC1</smiles> is A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. Its functional parent is cyclohexanone . Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of 4-oxocyclohexanecarboxylate . It is also related to or classified as cyclohexanones , 5-oxo monocarboxylic 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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)O)N</smiles> is the S stereoisomer of alpha-phenylglycine. It is an enantiomer of a D-alpha-phenylglycine. It is a tautomer of a L-alpha-phenylglycine zwitterion.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has a role as a human metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15-oxo-ETE(1-).


The molecule <smiles>C[C@H]([C@H](C(=O)O)N)O</smiles> is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.


The molecule <smiles>CC([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O</smiles> is a dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1</smiles> <smiles>OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1</smiles> is A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has the role of epitope . Its functional parent is DOTA . It is also related to or classified as tetracarboxylic acid , azamacrocycle .


The molecule <smiles>C([C@H](C(=O)[O-])N)O</smiles> is the D-enantiomer of serinate. It is a conjugate base of a D-serine. It is an enantiomer of a L-serinate.


The molecule <smiles>OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O</smiles> <smiles>OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O</smiles> is an oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is jasmonic acid . It is a conjugate acid of 12-hydroxyjasmonate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as oxo carboxylic acid , cyclopentanones , olefinic compound .


The molecule <smiles>C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C</smiles> is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.


The molecule <smiles>CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O</smiles> is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a 3-dehydrocarnitine. It is a conjugate acid of a 3-dehydrocarnityl CoA(3-).


The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C=C1)CC2=C(C3=NC(=CC(=O)N3N2)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl</smiles> is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a pyrazolopyrimidine, a C-nitro compound and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. Its functional parent is beta-maltose . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 19-HETrE(1-) . It is also related to or classified as HETrE , (omega-1)-hydroxy fatty acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)NC(=O)C)O)O)O</smiles> is a highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative, an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O</smiles> is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin.


The molecule <smiles>NC(Cc1c[nH]cn1)C(O)=O</smiles> <smiles>NC(Cc1c[nH]cn1)C(O)=O</smiles> is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has the role of metabolite . It is a conjugate acid of histidinate(1-) .  It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as imidazoles , aromatic amino acid .


The molecule <smiles>NC(=[NH2+])NCCC([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC([O-])=O</smiles> is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is also related to or classified as zwitterion  .


The molecule <smiles>C=C1CC1C(C(C(=O)O)O)C(=O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a plant metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid.


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> is A (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 21-HDoHE(1-) . It is also related to or classified as hydroxydocosahexaenoic acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>C1=CC=C(C=C1)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from an acetate. It is a conjugate base of a phenylacetic acid.


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](NC(C)=O)C(O)O[C@@H]2CO)[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](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 20-HETrE(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as HETrE .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-alanyl-L-cysteine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid.


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.


The molecule <smiles>CCCCNc1ccc(cc1)C(=O)OCCN(C)C</smiles> <smiles>CCCCNc1ccc(cc1)C(=O)OCCN(C)C</smiles> is A benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has the role of local anaesthetic . It is also related to or classified as benzoate ester , tertiary amino compound .


The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2</smiles> is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as a bacterial metabolite, an antiplasmodial drug, an antiviral agent and a nematicide. It is a member of 4-pyranones, a C-nitro compound, a polyketide, a member of oxolanes and a ketene acetal. It derives from a deoxyspectinabilin.


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)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</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.


The molecule <smiles>[O-]S(=O)(=O)NC1CCCCC1</smiles> <smiles>[O-]S(=O)(=O)NC1CCCCC1</smiles> is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as organic sulfamate oxoanion  .


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3</smiles> is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C</smiles> is A bile acid taurine conjugate derived from ursoodeoxycholic acid. It has the role of bone density conservation agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of cardioprotective agent . It has the role of human metabolite . Its functional parent is ursodeoxycholic acid . It is a conjugate acid of tauroursodeoxycholate . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O</smiles> is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.


The molecule <smiles>P(OCCC(C(O)=O)N)(=O)(O)O</smiles> <smiles>P(OCCC(C(O)=O)N)(=O)(O)O</smiles> is an O-phosphoamino acid in which the amino acid specified is homoserine. It is also related to or classified as O-phosphoamino acid , homoserine derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-glucose monophosphate in which the phosphate group is located at position 1. It has a role as a fundamental metabolite. It derives from a D-glucose and a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 1-phosphate(2-).


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C</smiles> is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has the role of mouse metabolite . Its functional parent is butyric acid . It is a conjugate acid of S-butyryl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is linoleic acid in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of fungal metabolite . It has the role of human xenobiotic metabolite . Its functional parent is linoleic acid . It is a conjugate acid of 18-hydroxylinoleate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid .


The molecule <smiles>C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N</smiles> is a piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of a pibutidine.


The molecule <smiles>OC[C@@H](O)[C@H](O)CO</smiles> <smiles>OC[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of threitol. It has the role of human metabolite . It is also related to or classified as threitol .


The molecule <smiles>[13NH3]</smiles> is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent.


The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.


The molecule <smiles>C[N+](C)(C)C[C@H](O)CC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@H](O)CC(O)=O</smiles> is A carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of (R)-carnitine . It is also related to or classified as carnitinium  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C</smiles> is A bile acid glycine conjugate derived from ursoodeoxycholic acid. It has the role of neuroprotective agent . It has the role of human blood serum metabolite . Its functional parent is ursodeoxycholic acid . It is a conjugate acid of glycoursodeoxycholate . It is also related to or classified as N-acylglycine  . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is the L-enantiomer of arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.


The molecule <smiles>C(C(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-D-gluconic acid.


The molecule <smiles>Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> <smiles>Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> is A ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is a conjugate acid of 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-) . It is also related to or classified as ketoaldonic acid phosphate , carbohydrate acid derivative .


The molecule <smiles>B</smiles> is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is a member of boranes and a mononuclear parent hydride.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid. It has the role of mouse metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of S-hexanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.


The molecule <smiles>C(CCCCCCC(C)O)CCCCC(O)=O</smiles> <smiles>C(CCCCCCC(C)O)CCCCC(O)=O</smiles> is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has the role of human xenobiotic metabolite . It has the role of bacterial metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of 13-hydroxytetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as (omega-1)-hydroxy fatty acid .


The molecule <smiles>CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]</smiles> is a Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-) It has a role as an Escherichia coli metabolite. It contains an iron(3+) and a desferrioxamine B(3-).


The molecule <smiles>Oc1cc(cc(O)c(=O)c1)C([O-])=O</smiles> <smiles>Oc1cc(cc(O)c(=O)c1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of stipitatate(2-) . It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=C)/C(=C\\C[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)/C</smiles> is a triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane.


The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC</smiles> is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a cyclic ether and a polyphenol. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion.


The molecule <smiles>CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O</smiles> is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.


The molecule <smiles>NCCS([O-])(=O)=O</smiles> <smiles>NCCS([O-])(=O)=O</smiles> is A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[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)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)[C@@](CCC[NH+](C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of a dexverapamil. It is an enantiomer of a (S)-verapamil(1+).


The molecule <smiles>C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H]</smiles> <smiles>C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H]</smiles> is A member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group. It is a conjugate acid of (10aS)-10,10a-dihydrophenazine-1-carboxylate . It is also related to or classified as aromatic amino acid , phenazines .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCC1=NC=C(N=C1)C</smiles> is a member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has a role as a flavouring agent and a Maillard reaction product. It is a member of pyrazines and a volatile organic compound.


The molecule <smiles>CCC(C)(CCCC(C)C)O</smiles> is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.


The molecule <smiles>C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31</smiles> is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has a role as a herbicide and a defoliant. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2</smiles> is conjugate base of biotin arising from deprotonation of the carboxy group. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as vitamin B7 .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from dodecanoic acid. It has the role of mouse metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of N-dodecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a beta-L-Fucp-(1->4)-D-Galp in which the galactopyranose moiety has alpha- configuration at the anomeric centre. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>Oc1cc(cc([O-])c(=O)c1)C([O-])=O</smiles> <smiles>Oc1cc(cc([O-])c(=O)c1)C([O-])=O</smiles> is dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups. It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from tetradecanoic acid. It has the role of mouse metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of N-tetradecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O</smiles> is a bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has a role as a xenoestrogen, an environmental contaminant, a xenobiotic and an endocrine disruptor.


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC</smiles> is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine.


The molecule <smiles>C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is an imidazolone, a carbohydrazide, an organic sulfide and an imidazole fungicide.


The molecule <smiles>CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12</smiles> <smiles>CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12</smiles> is an L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated. It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5OCCCCCN)CO)O)O)CO)CO)O)O)O)O</smiles> is a pentasaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit It is a pentasaccharide derivative and a glycoside.


The molecule <smiles>CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12</smiles> <smiles>CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12</smiles> is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from hexadecanoic acid. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of N-hexadecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C1C(=O)NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br</smiles> is a 1,3-oxazole which is substituted by a [(2,4-dioxoimidazolidin-1-yl)imino]methyl group at position 2 and a 4-bromophenyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of 1,3-oxazoles, a member of bromobenzenes and an imidazolidine-2,4-dione. It is a conjugate acid of an azumolene(1-).


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Arg-Gly; major species at pH 7.3. It is a conjugate acid of Arg-Gly . It is also related to or classified as L-arginyl-L-alpha-amino acid(1+)  .


The molecule <smiles>C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O</smiles> is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCC(C)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCC(C)C</smiles> is Salaceyin A. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:3 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:3 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine. It derives from an oleic acid.


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from stearic acid. It has the role of mouse metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of N-stearoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O</smiles> is the S-(3-oxoadipyl) derivative of coenzyme A. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is 3-oxoadipic acid . It is a conjugate acid of 3-oxoadipyl-CoA(5-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])O[C@@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides.


The molecule <smiles>CCCCCCCCCC(=O)CC([O-])=O</smiles> <smiles>CCCCCCCCCC(=O)CC([O-])=O</smiles> is 3-oxododecanoate. Its functional parent is dodecanoate . It is also related to or classified as 3-oxo fatty acid anion  .


The molecule <smiles>CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32</smiles> is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a member of naphthalenes, a tertiary amine and an allylamine antifungal drug.


The molecule <smiles>CN=C(N)NCCC[C@@H](C(=O)[O-])N</smiles> is a L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is a conjugate base of a N(omega)-methyl-L-arginine.


The molecule <smiles>COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC</smiles> is a sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline, an aromatic ether and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(OC(=O)C)C(C5O)NC(=O)C)C</smiles> <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(OC(=O)C)C(C5O)NC(=O)C)C</smiles> is FE35B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H](C[C@H]([C@@H](C(=C)C)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.


The molecule <smiles>[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1</smiles> <smiles>[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1</smiles> is (-)-selegiline(1+). It is a conjugate acid of (-)-selegiline . It is also related to or classified as selegiline(1+)  .


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>COC1=C(C=C2C(=C1)C=CC(=O)O2)O</smiles> is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It derives from an umbelliferone.


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3-oxoglycyrrhetinic acid. Its functional parent is glycyrrhetinic acid . It is a conjugate acid of 3-oxoglycyrrhetinate . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C</smiles> <smiles>[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C</smiles> is A labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has the role of plant metabolite . Its functional parent is forskolin .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , labdane diterpenoid .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1</smiles> is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has a role as a metabolite. It is a 17alpha-hydroxy steroid, an oxaspiro compound, an organic heterohexacyclic compound, a sapogenin and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a spirostan.