The molecule <smiles>CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O</smiles> is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and a carbamate ester.


The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H]([C@@H](O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H]([C@@H](O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> is lippiolic acid. It has the role of metabolite . It is also related to or classified as steroid acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-) . It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer  .


The molecule <smiles>CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C</smiles> <smiles>CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1CNC[C@@H]([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is a tautomer of a (R)-piperazine-2-carboxylic acid.


The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C)C</smiles> is a butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.


The molecule <smiles>OC1=C(CN(CC2=CC=CC=C2)C1=O)C(OCC)=O</smiles> <smiles>OC1=C(CN(CC2=CC=CC=C2)C1=O)C(OCC)=O</smiles> is Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate. It is also related to or classified as pyrroline  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> is lippiolidolic acid. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1</smiles> <smiles>FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1</smiles> is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .   It is also related to or classified as acetylenic compound  . It is also related to or classified as benzoxazine , cyclopropanes .


The molecule <smiles>CC1(C)C2CC(=O)C1(C)C(=O)C2</smiles> <smiles>CC1(C)C2CC(=O)C1(C)C(=O)C2</smiles> is A diketone that is bornane bearing two oxo substituents at positions 2 and 6. It is also related to or classified as diketone  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)O</smiles> is the cis-isomer of 10-heptadecenoic acid. It has a role as a plant metabolite. It is a conjugate acid of a (10Z)-heptadecenoate.


The molecule <smiles>CC(CCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid.


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is henicosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin 38:1  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@]5(O)CC[C@]34CO5)[C@]1(C)CC[C@@]1(C)CC(=O)O[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@]5(O)CC[C@]34CO5)[C@]1(C)CC[C@@]1(C)CC(=O)O[C@@H](C(C)=C)[C@]21[H]</smiles> is lippiolide. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. Its functional parent is ethylmalonic acid . It is a conjugate acid of (S)-ethylmalonyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin 41:1  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>[O-]C(=O)c1ccc(cc1)C([O-])=O</smiles> <smiles>[O-]C(=O)c1ccc(cc1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-xyloside.


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA.


The molecule <smiles>C([C@@H](N)[C@@H](O)C=1C=CC=CC1)(=O)O</smiles> <smiles>C([C@@H](N)[C@@H](O)C=1C=CC=CC1)(=O)O</smiles> is A L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has the role of metabolite . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>COc1cc2C(=O)c3c(C)ccnc3-c2cc1O</smiles> <smiles>COc1cc2C(=O)c3c(C)ccnc3-c2cc1O</smiles> is 8-Hydroxy-7-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> <smiles>O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> is A hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of gastrointestinal drug . It is also related to or classified as hydrate , hydrochloride .


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


The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O.[Fe]</smiles> is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has a role as a bacterial metabolite. It contains an iron(3+) and a desferrioxamine E(3-).


The molecule <smiles>N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O</smiles> is the 4-phospho derivative of L-aspartic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-phospho-L-aspartate . It is a conjugate acid of 4-phosphonato-L-aspartic acid(2-) . It is also related to or classified as aminoacyl phosphate , non-proteinogenic L-alpha-amino acid , L-aspartic acid derivative .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)O)O)OC)O)C</smiles> is a member of the class of dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans. It derives from a candidusin A.


The molecule <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12</smiles> <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12</smiles> is 4-(3-methylbut-2-enyl)-L-tryptophan. It is also related to or classified as L-tryptophan derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> is bromophene. It has the role of metabolite .  It is also related to or classified as organobromine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.


The molecule <smiles>C[N+](C)(C)CCOS(=O)(=O)O</smiles> is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate.


The molecule <smiles>NC(COP(O)(O)=O)C(O)=O</smiles> <smiles>NC(COP(O)(O)=O)C(O)=O</smiles> is A serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has the role of human metabolite . It is a conjugate acid of O-phosphonatooxyserine(2-) . It is also related to or classified as O-phosphoamino acid , serine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)CO</smiles> is Luteolin 4'-glucoside 7-galacturonide. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>CCC[C@@H](C)N[C@@H](C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)[C@@H](N)N[C@H](C)CCC)N</smiles> is a substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.


The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br</smiles> <smiles>Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br</smiles> is pentabromopseudilin. It has the role of metabolite . It is also related to or classified as pyrroles .


The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C</smiles> <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C</smiles> is A hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride. It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of muscle relaxant . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O</smiles> is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, a secondary alcohol, a chromanone and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> <smiles>CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> is A fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as cycloalkatriene  . It is also related to or classified as macrocycle  .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O</smiles> is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It derives from a sucrose.


The molecule <smiles>Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> <smiles>Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> is 4,4',6-Tribromo-2,2'-biphenol. It has the role of metabolite .  It is also related to or classified as organobromine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> <smiles>Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> is A D-ribityl derivative of pteridine that is a potent inhibitor of riboflavin synthetase. It has the role of EC 2.5.1.9 (riboflavin synthase) inhibitor . Its functional parent is ribitol . Its functional parent is lumazine . It is a conjugate acid of 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-) . It is also related to or classified as pteridines .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is A D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. Its functional parent is (S)-malic acid . It is also related to or classified as D-glucosaminide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</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 (2E,4E,8Z,11Z,14Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-).


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 ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine . It is also related to or classified as 1,2-distearoylphosphatidylethanolaminium  .


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


The molecule <smiles>Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1</smiles> <smiles>Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1</smiles> is 2,3,5,7-Tetrabromobenzofuro[3,2-b]pyrrole. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>COc1c(O)cc(C)c(O)c1OC</smiles> <smiles>COc1c(O)cc(C)c(O)c1OC</smiles> is the ubiquinol corresponding to ubiquinone-0. It is also related to or classified as ubiquinol  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of C20 sphinganine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C24 straight-chain saturated fatty acid. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of human metabolite . It has the role of Daphnia tenebrosa metabolite . It is a conjugate acid of tetracosanoate . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCC(CCC1=CC=CC=C1)N</smiles> is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound.


The molecule <smiles>O1C2(O)C(C3C(C4(C(CC3)CC5=C4NC=6C5=CC=CC6)C)(CC2)C)=CC(=O)C1C(O)(C)C</smiles> <smiles>O1C2(O)C(C3C(C4(C(CC3)CC5=C4NC=6C5=CC=CC6)C)(CC2)C)=CC(=O)C1C(O)(C)C</smiles> is 14alpha-Hydroxy-4beta-deoxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H](C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H](C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[Mo+4]</smiles> is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a bis(molybdopterin guanine dinucleotide)molybdenum(4-).


The molecule <smiles>Nc1ccccc1C(=O)CC(=O)C(O)=O</smiles> <smiles>Nc1ccccc1C(=O)CC(=O)C(O)=O</smiles> is 4-(2-aminophenyl)-2,4-dioxobutanoic acid. It has the role of mouse metabolite . Its functional parent is butyric acid . It is a conjugate acid of 4-(2-aminophenyl)-2,4-dioxobutanoate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 4-oxo monocarboxylic acid , dioxo monocarboxylic acid , substituted aniline , beta-diketone , aromatic ketone .


The molecule <smiles>[H][C@]1(O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1)C(O)=O</smiles> is 4-hydroxybenzoic acid 4-(6-O-sulfo)glucopyranoside. It has the role of metabolite . It is also related to or classified as L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo  .


The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O</smiles> is A polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has the role of chelator . Its functional parent is BAPTA . It is also related to or classified as polyamino carboxylic acid .


The molecule <smiles>CSCCC(O)(CC(O)=O)C(O)=O</smiles> <smiles>CSCCC(O)(CC(O)=O)C(O)=O</smiles> is the 2-(2-methylthioethyl) derivative of malic acid. It is a conjugate acid of 2-(2-methylthioethyl)malate(2-) . It is also related to or classified as 2-(omega-methylthio)alkylmalic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>C(CCC/C=C\\CCCCCCO)CCCC(=O)[O-]</smiles> is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is an omega-hydroxy-long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-16-hydroxyhexadec-9-enoic acid.


The molecule <smiles>[C@@H](CCCNC(N)=N)(NCCC(O)=O)C(O)=O</smiles> <smiles>[C@@H](CCCNC(N)=N)(NCCC(O)=O)C(O)=O</smiles> is N(2)-(2-carboxyethyl)-L-arginine. It is also related to or classified as alpha-N-substituted L-arginine  . It is also related to or classified as amino dicarboxylic acid , guanidines .


The molecule <smiles>C1C(=NOC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c(OC)cc(cc1OC)\C=C\C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c(OC)cc(cc1OC)\C=C\C</smiles> is acantrifoside E. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1</smiles> <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1</smiles> is A polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has the role of chelator . Its functional parent is BAPTA . It is also related to or classified as polyamino carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 phytosphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C</smiles> <smiles>C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C</smiles> is A 7-isopropyl-4-methyloxepan-2-one in which both stereocentres have R configuration. It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one  .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a 2-furoate ester.


The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is conferol, (rel)-. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O</smiles> is A polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has the role of chelator . It is also related to or classified as tetracarboxylic acid , polyamino carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. Its functional parent is C20 phytosphingosine(1+) . It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is a diketone, a pentol, an antibiotic antifungal agent and an oligomycin.


The molecule <smiles>CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.


The molecule <smiles>O=C(NC(CO)(C)C)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C(NC(CO)(C)C)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is o-Hydroxyfinasteride. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC=C(C=C1)CS</smiles> is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene.


The molecule <smiles>C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> <smiles>C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> is (+)-dexrazoxane. It has the role of cardiovascular drug . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of chelator . It is also related to or classified as razoxane  .


The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is ligupersin A. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O</smiles> <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O</smiles> is A 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate in which the two double bonds adopt E,E-configuration. It is also related to or classified as 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate  .


The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has a role as a prosthetic group. It is a conjugate base of a D-pantetheine 4'-phosphate.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, an ether and a secondary alcohol.


The molecule <smiles>NC(Cc1ccc(F)cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc(F)cc1)C(O)=O</smiles> is A phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group.   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as fluoroamino acid , phenylalanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O</smiles> is a conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has a role as an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor and an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. It derives from a (+)-conduritol B. It is an enantiomer of a 1-L-1,2-anhydro-myo-inositol.


The molecule <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C</smiles> <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C</smiles> is A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It is also related to or classified as diterpene  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It is also related to or classified as triterpene  .


The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C</smiles> is ferocaulidin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A synthetic 36-amino acid peptide consisting of  N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has the role of HIV fusion inhibitor . It is also related to or classified as polypeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. Its functional parent is (S)-malic acid . It is a conjugate acid of (S)-malyl N-acetyl-alpha-D-glucosaminide(2-) . It is also related to or classified as N-acetyl-alpha-D-glucosaminide  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)CO</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C[C@H](N)C([O-])=O</smiles> <smiles>C[C@H](N)C([O-])=O</smiles> is the L-enantiomer of alaninate. It has the role of fundamental metabolite . It is also related to or classified as alaninate  . It is also related to or classified as L-alpha-amino acid anion  .


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


The molecule <smiles>C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from an ursolic acid. It derives from a hydride of an ursane.


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@@H](O)C2(C)C</smiles> is ferilin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is also related to or classified as hydroxybenzoate .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(Cc1ccccc1)N(C)CC#C</smiles> <smiles>CC(Cc1ccccc1)N(C)CC#C</smiles> is selegiline. It is also related to or classified as tertiary amine  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as phenethylamine alkaloid .


The molecule <smiles>CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid.


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


The molecule <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O</smiles> <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O</smiles> is 4-O-beta-D-glucosyl-4-coumaric acid. Its functional parent is 4-coumaric acid . It is a conjugate acid of 4-O-beta-D-glucosyl-4-coumarate . It is also related to or classified as glucosyl hydroxycinnamic acid , olefinic compound .


The molecule <smiles>OCCOCCOCCO</smiles> <smiles>OCCOCCOCCO</smiles> is A poly(ethylene glycol) that is octane-1,8-diol in which the carbon atoms at positions 3 and 6 have been replaced by oxygen atoms. It has the role of plasticiser . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as poly(ethylene glycol)  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]</smiles> is conferoside. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>[Se++]</smiles> <smiles>[Se++]</smiles> is the selenium ion with two positive charges. It is also related to or classified as monoatomic dication  . It is also related to or classified as selenium ion .


The molecule <smiles>CSCCCC(=O)C(O)=O</smiles> <smiles>CSCCCC(=O)C(O)=O</smiles> is 5-methylthio-2-oxopentanoic acid. It is a conjugate acid of 5-methylthio-2-oxopentanoate . It is also related to or classified as omega-(methylthio)-2-oxocarboxylic acid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)I</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate.


The molecule <smiles>C=CCSSCC=C</smiles> <smiles>C=CCSSCC=C</smiles> is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as organic disulfide  .


The molecule <smiles>C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCC/C=C/C=C/C2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O</smiles> <smiles>IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O</smiles> is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has the role of EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as monoiodotyrosine , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@]12CC=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> <smiles>[H][C@]12CC=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is feselol. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organic phosphoramidate , nucleotide-amino acid .


The molecule <smiles>O(C1=C(O)C=C(O)C=C1)C</smiles> <smiles>O(C1=C(O)C=C(O)C=C1)C</smiles> is 4-methoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N</smiles> is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion.


The molecule <smiles>OC[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> is L-arabinono-1,4-lactone. Its functional parent is L-arabinonic acid . It is also related to or classified as arabinono-1,4-lactone .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Mg+2]</smiles> is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is a conjugate base of a magnesium protoporphyrin.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> is cauferoside. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>[O-]C(=O)C(F)(F)F.CCCCCCCC\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>[O-]C(=O)C(F)(F)F.CCCCCCCC\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\C=C/CCCCCCCC</smiles> is A quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is also related to or classified as substituted spermine , quaternary ammonium salt .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NO</smiles> is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-valine.


The molecule <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)CO)CO)C3C(O)C(O)C(OC3OC4=C(OC=5C(C4=O)=C(O)C=C(OC6OC(C(O)C(O)C6O)C)C5)C7=CC(O)=C(O)C=C7)CO</smiles> <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)CO)CO)C3C(O)C(O)C(OC3OC4=C(OC=5C(C4=O)=C(O)C=C(OC6OC(C(O)C(O)C6O)C)C5)C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-sophorotrioside 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(CCCCCCCCCC(=O)O)O</smiles> is a medium-chain fatty acid that is lauric acid substituted at position 11 by a hydroxy group. It has a role as a metabolite. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of an 11-hydroxylaurate.


The molecule <smiles>CSCCCC(O)(CC(O)=O)C(O)=O</smiles> <smiles>CSCCCC(O)(CC(O)=O)C(O)=O</smiles> is the 2-(3-methylthiopropyl) derivative of malic acid. It is a conjugate acid of 2-(3-methylthiopropyl)malate(2-) . It is also related to or classified as 2-(omega-methylthio)alkylmalic acid .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@]12[H]</smiles> is Gumoside B. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate  .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O</smiles> is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid and a lactucin.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O</smiles> is testolic acid. It is a conjugate acid of testolate . It is also related to or classified as seco-androstane .


The molecule <smiles>[H][C@]1(O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> is Gumoside A. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> <smiles>[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate  .


The molecule <smiles>C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond.


The molecule <smiles>C[C@H](CO)O</smiles> is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (S)-propane-1,2-diol.


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


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9S,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NC</smiles> is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.


The molecule <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) . It is also related to or classified as 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid  .


The molecule <smiles>C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1</smiles> <smiles>C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1</smiles> is Gumosin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>[NH3+]C1C(C=CCC1=O)C([O-])=O</smiles> <smiles>[NH3+]C1C(C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.


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


The molecule <smiles>C1=CC=C(C(=C1)C(=O)N)O</smiles> is the simplest member of the class of salicylamides derived from salicylic acid. It has a role as a non-narcotic analgesic and an antirheumatic drug. It is a member of salicylamides and a member of phenols.


The molecule <smiles>CC[NH2+]CC([O-])=O</smiles> <smiles>CC[NH2+]CC([O-])=O</smiles> is zwitterionic form of N-ethylglycine. It is also related to or classified as N-alkylglycine zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1</smiles> is (-)-3-O-palmitoylloliolide. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate  .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is tricosanoic acid substituted by a hydroxy group at position 2. It has a role as a marine metabolite and an animal metabolite. It derives from a tricosanoic acid. It is a conjugate acid of a 2-hydroxytricosanoate.


The molecule <smiles>CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC</smiles> is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.


The molecule <smiles>COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12</smiles> <smiles>COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12</smiles> is 14-angeloyloxy-11alpha-hydroxy-Omethyl-1,2,3,4-tetrahydrocacalolide. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>N[C@@H]1[C@H](C=CCC1=O)C(O)=O</smiles> <smiles>N[C@@H]1[C@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid  .


The molecule <smiles>CCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylnonanoyl-CoA(4-).


The molecule <smiles>NCC(N)C([O-])=O</smiles> <smiles>NCC(N)C([O-])=O</smiles> is 3-aminoalaninate. Its functional parent is alaninate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)O)S</smiles> is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, four deoxycytidine, five deoxyadenosine and six thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-A-G-T-C-T-A-T-T-A-C-T-G-T-G-C-G-A-G-A. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>[H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> <smiles>[H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> is 14-angeloyloxy-2alpha,3alpha-epoxy-1-oxo-O-methylcacalol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>N[C@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> <smiles>N[C@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid  .


The molecule <smiles>CC(=O)NCCCC(O)=O</smiles> <smiles>CC(=O)NCCCC(O)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has the role of metabolite . It is a conjugate acid of 4-acetamidobutanoate . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as acetamides .


The molecule <smiles>CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC</smiles> is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen.


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)C=C[C@@H]5O)[C@@H]6[C@H]([C@@H]1CC(=O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)C=C[C@@H]5O)[C@@H]6[C@H]([C@@H]1CC(=O)[C@@H]6C3)O</smiles> is Amphiepicoccin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C.Br</smiles> is a hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).


The molecule <smiles>Nc1ccc2cc3ccc(N)cc3nc2c1</smiles> <smiles>Nc1ccc2cc3ccc(N)cc3nc2c1</smiles> is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has the role of chromophore . It has the role of intercalator . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of carcinogenic agent . It is also related to or classified as aminoacridines .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]12O[C@]1([H])[C@@H](O)c1c(OC)c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> <smiles>[H][C@@]12O[C@]1([H])[C@@H](O)c1c(OC)c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> is 14-angeloyloxy-2alpha,3alpha-epoxy-1beta-hydroxydeltonorcacalol. It has the role of metabolite . It is also related to or classified as tetralins .


The molecule <smiles>N[C@H]1[C@H](C=CCC1=O)C(O)=O</smiles> <smiles>N[C@H]1[C@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42302. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(=O)[C@@H]2C=C1C[C@H]3CN[C@@H](CC4=C[C@H]2C(=O)CC4)CN3</smiles> is an organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine. It is an organic heterotetracyclic compound, a bridged compound, a cyclic ketone, a member of piperazines and an azamacrocycle. It is a conjugate base of a (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium.


The molecule <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12</smiles> <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12</smiles> is 14-angeloyloxy-3beta-hydroxydeltonorcacalol. It has the role of metabolite . It is also related to or classified as naphthols .


The molecule <smiles>N[C@@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> <smiles>N[C@@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid  .


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A taxifolin that has (2R,3R)-configuration. It has the role of metabolite . It is a conjugate acid of (+)-taxifolin(1-) . It is also related to or classified as taxifolin  .


The molecule <smiles>C1=CNC=C1</smiles> is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO</smiles> is 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-).


The molecule <smiles>C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).


The molecule <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12</smiles> <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12</smiles> is 14-angeloyloxydeltonorcacalol. It has the role of metabolite . It is also related to or classified as naphthols .


The molecule <smiles>NC1C(C=CCC1=O)C(O)=O</smiles> <smiles>NC1C(C=CCC1=O)C(O)=O</smiles> is A cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is also related to or classified as beta-amino acid , cyclic ketone .


The molecule <smiles>CC(=O)NCCCC([O-])=O</smiles> <smiles>CC(=O)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)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)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C</smiles> is A 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is lanosterol .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


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]([C@H](CO)O)[C@@H]([C@@H](CO)O)O)CO)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from a D-glucitol and an alpha-L-Fucp-(1->2)-beta-D-Galp.


The molecule <smiles>O1[C@@]23[C@]4([C@@]([C@](CC(=O)C4O)(C(O)CC(OC)=O)C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C</smiles> <smiles>O1[C@@]23[C@]4([C@@]([C@](CC(=O)C4O)(C(O)CC(OC)=O)C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C</smiles> is Retrocalamin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . Its functional parent is ribitol . It is also related to or classified as aminouracil , hydroxypyrimidine .


The molecule <smiles>CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> <smiles>CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin E. It has the role of metabolite . It is also related to or classified as monosaccharide  .


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[NH3+])[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine.


The molecule <smiles>C[C@H](N)C(O)=O</smiles> <smiles>C[C@H](N)C(O)=O</smiles> is the L-enantiomer of alanine. It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor . It has the role of fundamental metabolite . It is a conjugate acid of L-alaninate . It is also related to or classified as alanine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as pyruvate family amino acid , proteinogenic amino acid .


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


The molecule <smiles>CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O</smiles> <smiles>CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O</smiles> is an  organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , oxacycle , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>COP(=O)(OC)O/C(=C\\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl</smiles> is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol.


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)(CC3)[H])C)[H])[H])(CC[C@@]2([C@@H]([C@H](CCC(C)C)O)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)(CC3)[H])C)[H])[H])(CC[C@@]2([C@@H]([C@H](CCC(C)C)O)C)[H])[H])C</smiles> is (5alpha,22S)-22-hydroxycholestan-3beta-ol. Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 22-hydroxy steroid , oxysterol .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate.


The molecule <smiles>COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1</smiles> <smiles>COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1</smiles> is cascade yellow. It has the role of fluorochrome . It is also related to or classified as arenesulfonate oxoanion , pyrrolidinone , 1,3-oxazoles , pyridinium ion .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a cyclic purine dinucleotide and an adenyl ribonucleotide. It is a conjugate acid of a cyclic di-AMP(2-).


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C</smiles> is taraxerone. It has the role of metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>C1CN(CC1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin.


The molecule <smiles>C1=CC=C(C=C1)/C(=C\\C=C\\C(=O)C(=O)O)/[O-]</smiles> is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-).


The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21</smiles> <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21</smiles> is A member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has the role of phytoalexin . Its functional parent is phaseollidin . It is also related to or classified as pterocarpans  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]123[C@](CC[C@@]1([C@@]4([C@@]([C@]5([C@]([C@@]6([C@@](C(C(=O)CC6)(C)C)([H])CC5)C)([H])CC4)C)(C)CC2)[H])C)(C(C)C)O3</smiles> <smiles>[C@]123[C@](CC[C@@]1([C@@]4([C@@]([C@]5([C@]([C@@]6([C@@](C(C(=O)CC6)(C)C)([H])CC5)C)([H])CC4)C)(C)CC2)[H])C)(C(C)C)O3</smiles> is A  hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has the role of plant metabolite . It is also related to or classified as epoxide  .  It is also related to or classified as hopanoid  . It is also related to or classified as cyclic terpene ketone .


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. It is an adenosine 5'-phosphate, an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 17-(4-hydroxyphenyl)heptadecanoic acid. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-).


The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> is A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome . It is also related to or classified as organic heteropentacyclic compound , organoammonium salt .


The molecule <smiles>O=[Si]=O</smiles> is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.


The molecule <smiles>C1=CC=C(C=C1)[O-]</smiles> is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-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>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is betulone. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C</smiles> is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone and an organic heterotetracyclic compound.


The molecule <smiles>C1=CC(=C2C(=C1)NC3=C(C=CC=C3N2)C(=O)O)C(=O)O</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate.


The molecule <smiles>CCCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is lupenone. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C=C([C@@H](CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers. It has a role as a plant metabolite, an antibacterial agent and an antifungal agent. It is a 6-O-acyl-D-glucose and an enoate ester. It derives from a D-glucopyranose.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)OP(=O)(O)O)O</smiles> is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.


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


The molecule <smiles>CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)OC)c(OC)c1</smiles> <smiles>CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)OC)c(OC)c1</smiles> is gustastatin. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>C(CC(=O)N)[C@H](C(=O)O)[NH3+]</smiles> is an optically active form of glutaminium having D-configuration. It is a conjugate acid of a D-glutamine. It is an enantiomer of a L-glutaminium.


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE.


The molecule <smiles>C1=CC=CC=2SC(=[N+](C12)C)/C=C/3\C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCC</smiles> <smiles>C1=CC=CC=2SC(=[N+](C12)C)/C=C/3\C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCC</smiles> is A benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has the role of fluorescent dye .  It is also related to or classified as tertiary amine  . It is also related to or classified as quinolines , cyanine dye , benzothiazolium ion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> is Weishanmycin A. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O</smiles> <smiles>COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5</smiles> is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a calcium channel blocker, a serotonergic antagonist and a vasodilator agent. It is a N-alkylpiperazine, a dioxolane and a cyclic ketal.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid.


The molecule <smiles>O=C1C2=C(O[C@@H]3O[C@@H]([C@@H](OC)[C@@H]([C@H]3O)O)CO)C=C(OC)C=C2C(=O)C4=C1CO[C@H](C4)C</smiles> <smiles>O=C1C2=C(O[C@@H]3O[C@@H]([C@@H](OC)[C@@H]([C@H]3O)O)CO)C=C(OC)C=C2C(=O)C4=C1CO[C@H](C4)C</smiles> is (3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>NO</smiles> is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has a role as a nitric oxide donor, an EC 1.1.3.13 (alcohol oxidase) inhibitor, a nucleophilic reagent, an EC 4.2.1.22 (cystathionine beta-synthase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor, a bacterial xenobiotic metabolite and an algal metabolite. It is a conjugate acid of a hydroxyazanide and an aminooxidanide. It derives from a hydride of an ammonia.


The molecule <smiles>[H][C@@]1(C[C@H](O)[C@@](C)(O)C=C1)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(C[C@H](O)[C@@](C)(O)C=C1)[C@@H](C)CCC=C(C)C</smiles> is 2,3-Dihydroxybisabola-4,10-diene. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1C2CC(=O)N2C(C1SCCN)C(=O)O</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.


The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group, while the GlcNAc residue at the reducing end is substituted at positions 3 and 6 by alpha-L-Fuc residues. It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCC=C(C)C)C1CC=C(C)C(O)C1O</smiles> <smiles>CC(CCC=C(C)C)C1CC=C(C)C(O)C1O</smiles> is 1,2-Dihydroxybisabola-3,10-diene. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=C(C(=C(C(=C1Cl)O)C/C=C(\\C)/CC/C=C(\\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-).


The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> is A fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has the role of fluorochrome . It is also related to or classified as xanthenes .


The molecule <smiles>CC(CCCCCCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid.


The molecule <smiles>NC(C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>NC(C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC)OC1=O)C</smiles> is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2</smiles> <smiles>[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2</smiles> is caryophyllene oxide. It has the role of metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N</smiles> is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene.