The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)OC)C=C</smiles> is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin.


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2</smiles> is A  polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin A1 . It is also related to or classified as secondary carboxamide  . It is also related to or classified as methyl ester  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and an acetamide.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is GDP-L-gulose. It is a conjugate acid of GDP-beta-L-gulose(2-) . It is also related to or classified as polyol .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O</smiles> is A pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , methyl ketone .


The molecule <smiles>CC(C)CCCCCCO</smiles> <smiles>CC(C)CCCCCCO</smiles> is A primary alcohol that is octane which is substituted by a methyl group at position 7 and a hydroxy group at position 1. It is a fragrance ingredient. It has the role of fragrance . It is also related to or classified as primary alcohol  .


The molecule <smiles>C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5</smiles> is a tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is a tetrapyrrole fundamental parent and a member of chlorins.


The molecule <smiles>C=1(C(NCC(O)=O)=O)C=CC=CC1.N12CN3CN(C1)CN(C2)C3</smiles> <smiles>C=1(C(NCC(O)=O)=O)C=CC=CC1.N12CN3CN(C1)CN(C2)C3</smiles> is Methenamine hippurate. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC[C@@H](C(=O)O)N</smiles> is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is a conjugate acid of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-).


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])COC(=O)CC(C)C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])COC(=O)CC(C)C(O)=O</smiles> is A pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has the role of metabolite . Its functional parent is betulin . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> is N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2</smiles> is A polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=C(C=CC(=C3)F)F)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=C(C=CC(=C3)F)F)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=CC(=C1)O</smiles> is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.


The molecule <smiles>Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F</smiles> <smiles>Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F</smiles> is nilotinib. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as imidazoles , pyridines , pyrimidines , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12</smiles> <smiles>CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12</smiles> is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has the role of anticoronaviral agent . It has the role of antirheumatic drug . It has the role of antimalarial . It has the role of dermatologic drug . Its functional parent is chloroquine . It is also related to or classified as primary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminoquinoline  . It is also related to or classified as secondary amino compound , tertiary amino compound .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)C)[C@]21[H])C(O)=O</smiles> is A pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of anti-HIV agent . It has the role of antileishmanial agent . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H](CC(C(=O)C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol, an oxocalciol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a human metabolite.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(=O)OC)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(=O)OC)[C@]31[H]</smiles> is A carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is homoplatensimide A . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as methyl ester  .    It is also related to or classified as enamide  . It is also related to or classified as polycyclic cage , cyclic ether , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a hexadecanoic acid.


The molecule <smiles>[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is NIR-1 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic potassium salt .


The molecule <smiles>CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O</smiles> <smiles>CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O</smiles> is ATTO 425-3. Its functional parent is ATTO 425-2 . It is also related to or classified as ethyl ester  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is A pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has the role of metabolite . It has the role of HIV-1 maturation inhibitor . Its functional parent is betulinic acid . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , dicarboxylic acid monoester .


The molecule <smiles>C12=C(N=C(C(=N1)C)C)C=CC=C2</smiles> <smiles>C12=C(N=C(C(=N1)C)C)C=CC=C2</smiles> is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3. It is also related to or classified as quinoxaline derivative .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)N</smiles> is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent, the 2-hydroxy group of which itself carries a further 5-phospho-beta-D-ribosyl substituent. Branched portion of poly(ADP-Rib) [poly(adenosine diphosphate ribose)].


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-serine residues. It has a role as a metabolite. It derives from a L-leucine and a L-serine.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@]31[H]</smiles> is A  polycyclic cage compound isolated from Streptomyces platensis. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid , polycyclic cage , dicarboxylic acid monoamide , cyclic ether , cyclic ketone .


The molecule <smiles>CC(=CCOP(=O)([O-])[O-])C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.


The molecule <smiles>COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O</smiles> <smiles>COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O</smiles> is A quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has the role of metabolite . It has the role of radical scavenger . It has the role of anti-HSV agent .  It is also related to or classified as ether  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as benzamides , quinoline alkaloid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).


The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)O</smiles> is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion.


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)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@H](C(=O)N[C@@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,S)-fenoxanil.


The molecule <smiles>C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has the role of mouse metabolite . It is a conjugate acid of 12-HEPE(1-) . It is also related to or classified as HEPE .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N</smiles> is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline.


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C=O)O)C=CC(O2)(C)C)C</smiles> is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)O)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an ether, an oxo monocarboxylic acid and a diol. It is a conjugate acid of a globostellatate D(1-).


The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC(=O)[C@]1(C(O)(C)C)[H])[H]</smiles> <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC(=O)[C@]1(C(O)(C)C)[H])[H]</smiles> is Dehydroxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C/C(=C\\CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C)/C(=O)N[C@@H](CCC(=O)N)C(=O)OC</smiles> is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A.


The molecule <smiles>C(CC(=O)OP(=O)([O-])[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl phosphate.


The molecule <smiles>CCCC(CC)O</smiles> is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=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)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC(=CC=O)C</smiles> is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid.


The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, an acetate ester and a diol. It derives from a onetine.


The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl</smiles> is a chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has a role as a persistent organic pollutant and a human xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorophenylethylene.


The molecule <smiles>O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO</smiles> <smiles>O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO</smiles> is A 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl. It is also related to or classified as 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol  .


The molecule <smiles>COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC</smiles> is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N</smiles> is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).


The molecule <smiles>C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a 4alpha-formyl steroid. It is a tautomer of a 4alpha-formyl-5alpha-cholest-7-en-3beta-ol.


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O</smiles> is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).


The molecule <smiles>CC(=O)[C@@H]1C[N+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-]</smiles> is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite.


The molecule <smiles>CCC(=O)CC(O)=O</smiles> <smiles>CCC(=O)CC(O)=O</smiles> is 3-oxopentanoic acid. It is a conjugate acid of 3-oxopentanoate . It is also related to or classified as 3-oxo fatty acid , oxopentanoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-pentadecylbenzene-1,2,4-triol.


The molecule <smiles>C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O</smiles> is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has a role as a herbicide and a synthetic auxin. It is a member of pyrimidines, a member of cyclopropanes and an organochlorine pesticide. It contains a primary amino group. It is a conjugate acid of an aminocyclopyrachlor(1-).


The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC</smiles> is a phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine and a tert-butanol.


The molecule <smiles>C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It derives from a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F</smiles> is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a 2-furoyl substituent at position 17. Used in combination with vilanterol trifenate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as an anti-allergic agent, a prodrug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a corticosteroid, a fluorinated steroid, a steroid ester, a 2-furoate ester, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.


The molecule <smiles>CN=[N+](CC[C@@H](C(=O)O)N)[O-]</smiles> is a non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is an azoxy compound and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is A HEPE(1-) that is the conjugate base of 12-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HEPE(1-) .


The molecule <smiles>C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.


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 the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is a conjugate base of a limonoic acid.


The molecule <smiles>[O-]S[O]</smiles> is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC</smiles> is the O-debenzoyl analogue of cocaine. It has a role as a central nervous system depressant, a peripheral nervous system drug, an analgesic, a metabolite, an opioid analgesic and a mouse metabolite. It is a tropane alkaloid, a methyl ester and a tertiary amino compound. It derives from an ecgonine. It is a conjugate base of an ecgoninium methyl ester(1+).


The molecule <smiles>CSCCCCCCC(C(=O)O)NO</smiles> is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N-hydroxytetrahomomethioninate.


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)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[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)O)O)O)O)O)O)O</smiles> is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope.


The molecule <smiles>C/C(=C\\C(=C\\C1=CC=CC=C1)\\C)/C=C/C2=CC(=CC(=O)O2)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O</smiles> is a linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has a role as an epitope.


The molecule <smiles>O=O</smiles> is a diatomic oxygen, a gas molecular entity and an elemental molecule. It has a role as an anti-inflammatory drug, a reagent, a nutrient, a micronutrient, an oxidising agent, a human metabolite, a member of food packaging gas and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydridodioxygen(1+).


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O</smiles> is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite.


The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2</smiles> is a camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a camphorsulfonate salt and an azepinoindole. It contains a (S)-camphorsulfonate and a rucaparib(1+).


The molecule <smiles>CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C</smiles> is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)N</smiles> is a tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of an Asp-Gly-Glu(3-).


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


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC</smiles> is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a 9-HPODE(1-). It is a conjugate base of a linoleic acid.


The molecule <smiles>CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It derives from a (2S)-flavanone.


The molecule <smiles>CC1=C(SC(=N1)NC(=O)C2=CC=CC=C2)C3=CC(=NN3)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N</smiles> is a hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has a role as an angiotensin receptor agonist. It is a biaryl, an oligopeptide, a member of benzamides, a member of 1,3-thiazoles and a member of pyrazoles.


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


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


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)O)O)O</smiles> is a docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T4(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O</smiles> is a zwitterion derived from heparosan D-glucuronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan D-glucuronic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has the role of human metabolite . It is also related to or classified as phosphatidylethanolamine zwitterion  .


The molecule <smiles>C1=C(C(=NC(=O)C1=O)Cl)[O-]</smiles> is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is a conjugate base of a 6-chloro-3-hydroxypyridine-2,5-dione.


The molecule <smiles>C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of a mellitic acid hexaanion.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.O.O.O.O.O.O.O.O.[Mg+2]</smiles> is a magnesium salt of a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is a magnesium salt and an azo compound. It contains a magnesium orange G(2-).


The molecule <smiles>C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (R)-enantiomer of eberconazole. It is a conjugate base of a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole.


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C</smiles> is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O</smiles> is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, an acetate ester, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a 6alpha-methylprednisolone.


The molecule <smiles>O=C(N1CCCC1)/C=C\C2=CC=CC=C2</smiles> <smiles>O=C(N1CCCC1)/C=C\C2=CC=CC=C2</smiles> is (E)-1-Cinnamoylpyrrolidine. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)CO</smiles> is Luteolin 7-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCS)N)N</smiles> is a tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.


The molecule <smiles>C(C(=O)O)S(=O)(=O)O</smiles> is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It derives from an acetic acid. It is a conjugate acid of a sulfonatoacetate.


The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is 6-C-Methylquercetin 3,3'-dimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C(=C(O)C2O)CC=C(C)C)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C(=C(O)C2O)CC=C(C)C)COC5OC(C(O)C(O)C5O)C</smiles> is Nirurin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C</smiles> is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of 8-deoxylactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.


The molecule <smiles>CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O</smiles> is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has a role as a vasodilator agent and an alpha-adrenergic antagonist. It contains a dihydroergocristine.


The molecule <smiles>CC(C)CCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisopentadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisopentadecanoyl-CoA.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 6-hydroxyhexanoic acid. It is a conjugate acid of an oscr#12(1-).


The molecule <smiles>CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. It has a role as a detergent and a protein denaturant. It contains a dodecyl sulfate.


The molecule <smiles>C=1C(=CC=CC1)CCC([H])=O</smiles> <smiles>C=1C(=CC=CC1)CCC([H])=O</smiles> is A benzene which is substituted by a 3-oxopropyl group at position 1. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is benzene . It is also related to or classified as aldehyde  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is GDP-6-deoxy-alpha-D-mannose. Its functional parent is GDP-alpha-D-mannose . It is a conjugate acid of GDP-6-deoxy-alpha-D-mannose(2-) . It is also related to or classified as GDP-sugar  .


The molecule <smiles>C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\\CCO</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 a role as a plant metabolite. It is an oxo carboxylic acid, a member of cyclopentanones, a primary alcohol, an olefinic compound and a homoallylic alcohol. It derives from a jasmonic acid. It is a conjugate acid of a 12-hydroxyjasmonate.


The molecule <smiles>CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C.C1=CC=C(C=C1)S(=O)(=O)O</smiles> is the benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It contains a mesoridazine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3'-AMP(2-) . It is also related to or classified as purine ribonucleoside 3'-monophosphate , adenosine 3'-phosphate .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a proanthocyanidin consisting of (-)-epicatechin and (-)-epigallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (-)-epigallocatechin.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA.


The molecule <smiles>CC(C)(C)CN1C(=CC=C1C=O)CO</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a neopentyl (2,2-dimethylpropyl) group.


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)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide 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 alpha-L-fucosyl-(1->2)-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 hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2</smiles> is a sulfoxide that is the S-oxide of biotin. It has a role as a metabolite. It is a member of biotins and a sulfoxide. It is a conjugate acid of a biotinate sulfoxide(1-).


The molecule <smiles>C[C@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-sugar having beta-L-colitose as the sugar fragment. It derives from a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-).


The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])N</smiles> is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine.


The molecule <smiles>C(CC(=O)N)C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is a conjugate base of a glutamine.


The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NO[C@H](C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has R configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (S)-oxathiapiprolin.


The molecule <smiles>C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O</smiles> is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, a member of phenols and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a 3-methylmalic acid.


The molecule <smiles>S1C(=NC(C1)/C=C\CC\C=C\C=C\CCC(OC)CC=C)[C@]2([C@H](C2)C)[H]</smiles> <smiles>S1C(=NC(C1)/C=C\CC\C=C\C=C\CCC(OC)CC=C)[C@]2([C@H](C2)C)[H]</smiles> is Curacin D. It is also related to or classified as organosulfur compound , organonitrogen compound , heterocyclic compound .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])CCC(=O)[O-].[Fe]</smiles> is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III.


The molecule <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, a proteasome inhibitor, an antineoplastic agent, a bacterial metabolite and a fungal metabolite. It is a macrocycle, a lactam, a secondary alcohol, a tertiary alcohol, a member of indoles and a member of phenols.


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a hexadecanoic 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]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a luteolin.


The molecule <smiles>C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines.


The molecule <smiles>N1C2=C(N=C1)C(N=CN2O)=O</smiles> <smiles>N1C2=C(N=C1)C(N=CN2O)=O</smiles> is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has the role of metabolite . It has the role of alarm pheromone . It is also related to or classified as hydroxylamines , oxopurine , purine N-oxides .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#10 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhos#10 and a (3R)-3,9-dihydroxynonanoic acid.


The molecule <smiles>CCC[NH2+][C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC</smiles> is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin.


The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)Cl</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate.


The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> is A leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of leukotriene B5(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dioleoyl phosphatidic acid.


The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine zwitterion that has (R)-configuration. It is also related to or classified as 1,2-distearoylphosphatidylethanolamine zwitterion  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O</smiles> is a tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a conjugate base of a hyocholic acid.


The molecule <smiles>C1=CN(C=N1)CC(C(=O)O)O</smiles> is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and an imidazolyl carboxylic acid. It derives from a rac-lactic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Daidzein 7-O-apiosyl-(1->6)-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.


The molecule <smiles>C[C@@H]1[C@H]([C@H]2[C@@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC</smiles> is a neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan, a dimethoxybenzene and an acetate ester.


The molecule <smiles>CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O</smiles> is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an isovaleric acid.


The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O</smiles> is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-).


The molecule <smiles>CNCCC1=CC=C(C=C1)OC</smiles> is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine.


The molecule <smiles>O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> <smiles>O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is the pyranose form of N-acetylmuramic acid. It derives from a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose.


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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->4)-alpha-D-Manp and an alpha-D-Manp-(1->2)-alpha-D-Manp.


The molecule <smiles>C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CC=2C=3C=CC=CC3NC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=4C=CC=CC4</smiles> <smiles>C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CC=2C=3C=CC=CC3NC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=4C=CC=CC4</smiles> is A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic . It has the role of bacterial metabolite . It has the role of environmental contaminant . It is also related to or classified as microcystin .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It derives from a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate.


The molecule <smiles>C(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of an (aminomethyl)phosphonate(1-).


The molecule <smiles>CC[C@H](C)[C@H](CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-1 (VI'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.


The molecule <smiles>CCCCCC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid.


The molecule <smiles>CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)O)O</smiles> is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-).


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has a role as an Escherichia coli metabolite.


The molecule <smiles>COC(=O)C1=CC(=C(C=C1)O)O</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.


The molecule <smiles>CC1=C(OC(=O)C(=C1[O-])C)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)C</smiles> is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane.


The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=N)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has the role of mouse metabolite . It is also related to or classified as 1,2-distearoylphosphatidylethanolamine  .


The molecule <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CCCNC(=N)N)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2</smiles> <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CCCNC(=N)N)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2</smiles> is A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic . It has the role of bacterial metabolite . It has the role of environmental contaminant . It is also related to or classified as microcystin , organic molecular entity .


The molecule <smiles>CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/C(C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C</smiles> is a bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has a role as a phytochrome chromophore.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)[O-])NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9).


The molecule <smiles>CCCCCCCCCC/C=C/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 (3E)-tetradecenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-tetradecenoyl-CoA(4-).


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)[O-])[NH3+])O)O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is an enantiomer of a L-dopa zwitterion. It is a tautomer of a D-dopa.


The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside.


The molecule <smiles>CC(C)CCCCCCC(=O)NCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CNC(=O)CCCC/C=C/C(C)C)OC)O</smiles> is a capsaicinoid that is a dimer obtained by replacement of the hydrogen at position 5' of capsaicin with 6'',7''-dihydrocapsaicin. It is isolated from the dried fruits of Capsicum annuum and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a capsaicinoid, a member of biphenyls, a monocarboxylic acid amide and a member of guaiacols.


The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of streptomycin 6-phosphate . It is also related to or classified as organic cation .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O</smiles> is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.


The molecule <smiles>C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O</smiles> is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.


The molecule <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CC=2C=CC=CC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=3C=CC=CC3</smiles> <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CC=2C=CC=CC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=3C=CC=CC3</smiles> is A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-phenylalanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic . It has the role of bacterial metabolite . It has the role of environmental contaminant . It is also related to or classified as microcystin .


The molecule <smiles>CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C</smiles> is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether.


The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]</smiles> is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate.


The molecule <smiles>CC(C)(C)C1CCC(CC1)C(=O)O</smiles> is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.


The molecule <smiles>OP(O)(=O)OP(O)(=O)OP(O)([O-])=O</smiles> <smiles>OP(O)(=O)OP(O)(=O)OP(O)([O-])=O</smiles> is A monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a conjugate acid of triphosphate(2-) . It is also related to or classified as triphosphate ion , monovalent inorganic anion .


The molecule <smiles>C1CC(=O)CC1C#N</smiles> is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile.


The molecule <smiles>CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C</smiles> is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid.


The molecule <smiles>C1=CC(=C(C(=C1Cl)O)O)Cl</smiles> is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).


The molecule <smiles>Cl[Ir-2](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a perchlorometallate anion and an iridium coordination entity.


The molecule <smiles>CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has a role as a prostaglandin receptor agonist. It is a prostaglandins Falpha, an organofluorine compound and an isopropyl ester. It derives from a prostaglandin F2alpha.


The molecule <smiles>CC(=O)NCCCC(=O)CC(=O)O</smiles> is a 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. It is a 3-oxo monocarboxylic acid and a member of acetamides. It derives from a 3-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-3-oxohexanoate.


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)NC)C</smiles> is a methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=NC2=NC=NC(=C2N1)N</smiles> is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It is a lysophosphatidylethanolamine 18:1 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate.


The molecule <smiles>CC(=C)C=C</smiles> is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.


The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid.


The molecule <smiles>CSCC[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-methionine. It is an enantiomer of a D-methioninium.


The molecule <smiles>CC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C</smiles> is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one substituted by hydroxy groups at positions 5, 9 and 11 and geminal methyl groups at position 3. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a pyranoxanthene, a polyphenol and a cyclic ketone.


The molecule <smiles>CCCCCc1cc(O)cc(O)c1C(O)=O</smiles> <smiles>CCCCCc1cc(O)cc(O)c1C(O)=O</smiles> is A member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has the role of metabolite . Its functional parent is olivetol . It is a conjugate acid of olivetolate .   It is also related to or classified as polyketide  . It is also related to or classified as benzoic acids , monocarboxylic acid , resorcinols .


The molecule <smiles>FC12C(C3C(C(O)(C(C3)C)C(O)=O)(CC1O)C)CC(F)C=4C2(C)C=CC(=O)C4</smiles> <smiles>FC12C(C3C(C(O)(C(C3)C)C(O)=O)(CC1O)C)CC(F)C=4C2(C)C=CC(=O)C4</smiles> is fluticasone 17beta-carboxylic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A hexasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , hexasaccharide derivative .


The molecule <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</smiles> <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)CCCCCCCCCCCC(C(CCCCCCCCCCCCCC(=O)O)C)C</smiles> <smiles>O=C(O)CCCCCCCCCCCC(C(CCCCCCCCCCCCCC(=O)O)C)C</smiles> is 13,14-Dimethyloctacosanedioic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O</smiles> is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.


The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin B2. It is also related to or classified as methyl ester  . It is also related to or classified as tetracenomycin , tetracenequinones .


The molecule <smiles>C1(=C(C(=C(C=C1)C(/C=C/C2=CC=C(C(=C2)O)OC)=O)O)O)O[C@H]3[C@H](C([C@@H](C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O</smiles> <smiles>C1(=C(C(=C(C=C1)C(/C=C/C2=CC=C(C(=C2)O)OC)=O)O)O)O[C@H]3[C@H](C([C@@H](C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O</smiles> is Okanin 4-methyl ether 4'-O-(6''-O-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](\C3=C\C)C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](\C3=C\C)C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> is the (3Z)-isomer of phytochromobilin. It is a conjugate acid of (3Z)-phytochromobilin(2-) . It is also related to or classified as phytochromobilin  .


The molecule <smiles>CC(=CCC/C(=C/CCC(=O)C)/C)C</smiles> is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group.


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(O)(C)CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(O)(C)CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H](C[NH+]1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> <smiles>C[C@@H](C[NH+]1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A piperidinium ion resulting from the protonation of the piperidine nitrogen of Ro 25-6981; major species at pH 7.3. It is a conjugate acid of Ro 25-6981 . It is also related to or classified as piperidinium ion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively. It derives from an icosanoic acid and a hexadecanoic acid.


The molecule <smiles>P(OCC(N)(CCCC1=CC=C(CCCCCCCC)C=C1)CO)(O)(O)=O</smiles> <smiles>P(OCC(N)(CCCC1=CC=C(CCCCCCCC)C=C1)CO)(O)(O)=O</smiles> is [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , tetrasaccharide derivative .


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


The molecule <smiles>C1(NC(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</smiles> <smiles>C1(NC(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</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 the role of ryanodine receptor modulator . It has the role of muscle relaxant . It is a conjugate acid of azumolene(1-) . It is also related to or classified as imidazolidine-2,4-dione , bromobenzenes , 1,3-oxazoles .


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC=C6C5)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC=C6C5)C3=O)=O</smiles> is Brocazine G.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>OC(=O)[C@H]1CN(C\C=C\P(O)(O)=O)CCN1</smiles> <smiles>OC(=O)[C@H]1CN(C\C=C\P(O)(O)=O)CCN1</smiles> is A member of the class of piperazines that is piperazine substituted by a carboxy group at position 2R and a (1E)-1-phosphonoprop-1-en-3-yl group at position 4. It is an antagonist of N-methyl-D-aspartate receptors (NMDARs) and was in clinical development by Novartis for the treatment of cognition disorders and brain injuries (now discontinued). It has the role of anticonvulsant . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as monocarboxylic acid , phosphonic acids , piperazinecarboxylic acid , tertiary amino compound , olefinic compound .


The molecule <smiles>CC(=O)C=CC=C(C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.


The molecule <smiles>C=1(C(=CC(=CC1)/C=C/C(C=2C=CC(=CC2O)O[C@H]3O[C@@H]([C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)CO)=O)O)O</smiles> <smiles>C=1(C(=CC(=CC1)/C=C/C(C=2C=CC(=CC2O)O[C@H]3O[C@@H]([C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)CO)=O)O)O</smiles> is Butein 4'-arabinosyl-(1->4)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. Its functional parent is prostaglandin E2 . It is a conjugate acid of 13,14-dihydro-15-oxo-prostaglandin E2(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O</smiles> is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid.


The molecule <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C</smiles> <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxodocosenoyl-CoA(4-).


The molecule <smiles>OC(=O)c1ccc2CCCCc2c1</smiles> <smiles>OC(=O)c1ccc2CCCCc2c1</smiles> is A monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is also related to or classified as monocarboxylic acid , tetralins .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration substituted at position 5 by a phosphate group. Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 5-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)COC(=O)CC(O)=O</smiles> is 2'-Hydroxygenistein 7-(6''-malonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


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


The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCCCCCCCCCC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectively. It has the role of Brassica napus metabolite . Its functional parent is hexadecanoic acid . Its functional parent is alpha-linolenic acid . It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.


The molecule <smiles>O=C(OCC1C23CC(C1)C(C(OC(OC(OC(OCC(OCC)OCC)C)C)C)OC(OCC)C)C(C2)C3)C4=C(C(=O)O)C=CC=C4C(=O)O</smiles> <smiles>O=C(OCC1C23CC(C1)C(C(OC(OC(OC(OCC(OCC)OCC)C)C)C)OC(OCC)C)C(C2)C3)C4=C(C(=O)O)C=CC=C4C(=O)O</smiles> is 4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane). It is also related to or classified as benzoate ester .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic (lauric) acid with the hydroxy group of all-trans-retinol. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as all-trans-retinyl ester  . It is also related to or classified as dodecanoate ester  .