The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.


The molecule <smiles>CC(C)N1C(=O)CC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)S(=O)(=O)C)C(F)(F)F</smiles> is a member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is a sulfone, a secondary amino compound, a member of pyrimidines, a member of oxindoles and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> is A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as tertiary amine  . It is also related to or classified as benzocycloheptapyridine .


The molecule <smiles>[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> <smiles>[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> is A dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dihydroorotate  .


The molecule <smiles>C(/C=C/CC)(=O)[H]</smiles> <smiles>C(/C=C/CC)(=O)[H]</smiles> is A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk. It has the role of plant metabolite . It is also related to or classified as 2-pentenal  .


The molecule <smiles>C[C@@H]([C@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> is N-acetyl-D-mannosaminolactone. Its functional parent is 2-amino-2-deoxy-D-mannonic acid . It is also related to or classified as N-acyl-D-mannosaminolactone  .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO</smiles> is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as a metabolite, an antiviral agent, an analgesic, an anti-inflammatory agent and an antineoplastic agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.


The molecule <smiles>O[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](CC([O-])=O)C([O-])=O</smiles> is an optically active form of malate having (S)-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as malate(2-)  .


The molecule <smiles>C[C@H](O)C([O-])=O</smiles> <smiles>C[C@H](O)C([O-])=O</smiles> is an optically active form of lactate having (S)-configuration. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as lactate  .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin.


The molecule <smiles>C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2</smiles> is conjugate base of gibberellin A12 aldehyde. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharride consisting of beta-D-xylopyranose and alpha-D-mannopyranose joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycoside  . It is also related to or classified as glycosylmannose .


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(=CCCC(C)(C=C)O)C</smiles> is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O</smiles> is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp which has alpha- configuration at the anomeric carbon of the non-terminal glucopyranose ring. It is also related to or classified as beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp  .


The molecule <smiles>C1=CC=C(C(=C1)CO)O</smiles> is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.


The molecule <smiles>C1CN[C@H](CN1)C(=O)N</smiles> is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.


The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-phenylalanine residues. It has the role of metabolite . Its functional parent is L-leucine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


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


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.


The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-).


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CC=CCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CC=CCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin C. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(S2)C=CC=C3</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(S2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl benzo[b]thiophene-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as 1-benzothiophenes .


The molecule <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)O</smiles> is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-).


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39243. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\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</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-gulose. It is also related to or classified as L-gulose  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.


The molecule <smiles>NCC(=O)SC[C@H](N)C(O)=O</smiles> <smiles>NCC(=O)SC[C@H](N)C(O)=O</smiles> is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine.  It is also related to or classified as thioester  . It is also related to or classified as glycine derivative , L-cysteine derivative .


The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O</smiles> is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.


The molecule <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O.C(/C=C/C(O)=O)([O-])=O</smiles> <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O.C(/C=C/C(O)=O)([O-])=O</smiles> is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has the role of H1-receptor antagonist . It has the role of anti-asthmatic drug . It is also related to or classified as organoammonium salt .


The molecule <smiles>CC(=C)C(=O)OC</smiles> is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.


The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1</smiles> is Kaempferol 3-alpha-L-arabinopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is the (S)-enantiomer of reticuline. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor . It is also related to or classified as reticuline  .


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is Oidiolactone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)Oc1ccc(O)cc1</smiles> <smiles>CC(=O)Oc1ccc(O)cc1</smiles> is A phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has the role of mouse metabolite . Its functional parent is hydroquinone . It is also related to or classified as phenyl acetates  . It is also related to or classified as acetate ester  .


The molecule <smiles>CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C</smiles> is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


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


The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F</smiles> is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.


The molecule <smiles>C1C=CC(=O)C(O1)(CO)O</smiles> is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.


The molecule <smiles>Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> <smiles>Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H]</smiles> is luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O</smiles> is an organic cation that is the conjugate acid of pentostatin arising from protonation of the imine nitrogen; Major microspecies at pH 7.3. It is a conjugate acid of pentostatin . It is also related to or classified as organic cation .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O</smiles> is A steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has the role of mammalian metabolite . Its functional parent is 17beta-estradiol . It is a conjugate acid of 17beta-estradiol 3-sulfate(1-) .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1</smiles> is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of (8R,9S)-EET(1-) . It is also related to or classified as 8,9-EET  .


The molecule <smiles>Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl</smiles> <smiles>Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl</smiles> is 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one.  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridazinone .


The molecule <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of alpha-D-galacturonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O(CCCC)C(=O)C=1N=CC=CC1</smiles> <smiles>O(CCCC)C(=O)C=1N=CC=CC1</smiles> is Butyl pyridine-2-carboxylate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C[C@H](CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has a role as an epitope.


The molecule <smiles>C1C(=C(C(=O)C[C@@]1(CO)O)O)O</smiles> is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a tetrol, a member of cyclohexenones and an enone. It is a conjugate acid of a (S)-demethyl-4-deoxygadusol(1-).


The molecule <smiles>COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1</smiles> is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.


The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is Kaempferol 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO</smiles> is 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


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


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is also related to or classified as estrane conjugate , steroid sulfate oxoanion .


The molecule <smiles>C[C@H](CCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O</smiles> is a disaccharide consisting of a 2-acetamido-2-deoxy-D-galactose residue and a 2-acetamido-2-deoxy-alpha-D-galactose residue joined by a (1->6) glycosidic bond. It is an amino disaccharide, a glycosylgalactose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-D-galactosamine.


The molecule <smiles>COC1=CC2=C(C=C1)NC(=C2)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether.


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.


The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> <smiles>O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> <smiles>O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> is A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has the role of human metabolite . Its functional parent is cholesterol . It is a conjugate acid of cholesterol sulfate(1-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1</smiles> is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has the role of vasoconstrictor agent . It has the role of rat metabolite . It is a conjugate acid of (8S,9R)-EET(1-) . It is also related to or classified as 8,9-EET  .


The molecule <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O</smiles> <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O</smiles> is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-amino-6-(5-phosphoribitylamino)uracil(2-) . It is also related to or classified as alditol 5-phosphate , aminouracil , ribitol phosphate .


The molecule <smiles>O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(NC(=O)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(NC(=O)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-]</smiles> is dianion of UDP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC2=CC(=CN=C2C(=C1)SSC3=CC=CC4=CC(=CN=C43)/C(=N/CCC5=NC=CS5)/O)/C(=N/CCC6=NC=CS6)/O</smiles> <smiles>C1=CC2=CC(=CN=C2C(=C1)SSC3=CC=CC4=CC(=CN=C43)/C(=N/CCC5=NC=CS5)/O)/C(=N/CCC6=NC=CS6)/O</smiles> is capzimin dimer. It has the role of proteasome inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#1-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>C(CN(CCN)/[N+](=N/O)/[O-])N</smiles> is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a tertiary amino compound and a nitroso compound. It derives from a hydride of a triazane.


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)O</smiles> is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has the role of human metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>Nc1cnn(C(=O)C(\O)=C\C=C\C(O)=O)c(=O)c1Cl</smiles> <smiles>Nc1cnn(C(=O)C(\O)=C\C=C\C(O)=O)c(=O)c1Cl</smiles> is 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one. Its functional parent is muconic acid . It is a conjugate acid of 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) .  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridazinone .


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)CC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> <smiles>Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> is dexmedetomidine hydrochloride. It has the role of sedative . It is also related to or classified as medetomidine hydrochloride  .


The molecule <smiles>O(S([O-])(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> <smiles>O(S([O-])(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O</smiles> is A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has the role of antibacterial drug . It is a conjugate acid of carbenicillin(2-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C[C@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#1. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC(=O)C(=O)OC</smiles> is a diester, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an oxalic acid.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C/C(C/C=C\\CCCCCC(=O)O)OO)OO</smiles> is a docosanoid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O</smiles> is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Daidzein 6''-O-acetate. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> <smiles>[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> is the D-enantiomer of dopachrome. It is a conjugate acid of D-dopachrome(1-) . It is also related to or classified as dopachrome  .


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of deacetoxyvindoline . It is also related to or classified as vinca alkaloid cation .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has the role of human xenobiotic metabolite . Its functional parent is 15-oxo-ETE . It is a conjugate acid of 15-oxo-ETE-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as enone  . It is also related to or classified as unsaturated fatty acyl-CoA , oxo-fatty acyl-CoA .


The molecule <smiles>Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O</smiles> <smiles>Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O</smiles> is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as aminouracil , ribose monophosphate .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a benzyl ester. It derives from a 2,5-dihydroxybenzoic acid.


The molecule <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#18-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It contains a C7-oxacyanine cation.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid. It derives from a ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-trans-fertaric acid.


The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.


The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is a conjugate acid of N(6')-acetylkanamycin B . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> <smiles>C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> is dexmedetomidine. It has the role of analgesic . It has the role of non-narcotic analgesic . It has the role of alpha-adrenergic agonist . It has the role of sedative . It is also related to or classified as medetomidine  .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O</smiles> is A tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has the role of metabolite . Its functional parent is gibberellin A51 .  It is also related to or classified as enone  . It is also related to or classified as dicarboxylic acid , tetracyclic diterpenoid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>C(C[C@@]([H])(/C(=N/C/C(=N/[C@](CC(=O)O)([H])/C(=N/[C@](CO)([H])C(=O)O)/O)/O)/O)N)CNC(=N)N</smiles> <smiles>C(C[C@@]([H])(/C(=N/C/C(=N/[C@](CC(=O)O)([H])/C(=N/[C@](CO)([H])C(=O)O)/O)/O)/O)N)CNC(=N)N</smiles> is Arg-Gly-Asp-Ser peptide. It has the role of anti-inflammatory agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>S([O-])(=O)(=O)CCNC1CCCCC1.[Na+]</smiles> <smiles>S([O-])(=O)(=O)CCNC1CCCCC1.[Na+]</smiles> is Ethanesulfonic acid, 2-(cyclohexylamino)-, monosodium salt. It is also related to or classified as amine  .


The molecule <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Ca+2]</smiles> is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has a role as a chelator. It contains an acetate.


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)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone, a xylose derivative and a monosaccharide derivative.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA.


The molecule <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EET(1-) , polyunsaturated fatty acid anion , icosanoid anion .


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


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4',5,5',7-hexol that has (2S,3S)-configuration. It is also related to or classified as flavan-3,3',4',5,5',7-hexol  .


The molecule <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(C)=O)[H])[H])O</smiles> <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(C)=O)[H])[H])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary alcohol  . It is also related to or classified as acetamides , organic heterohexacyclic compound , indole alkaloid cation .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has the role of human xenobiotic metabolite . Its functional parent is 11-oxo-ETE . It is a conjugate acid of 11-oxo-ETE-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as enone  . It is also related to or classified as unsaturated fatty acyl-CoA , oxo-fatty acyl-CoA .


The molecule <smiles>COCC(=O)NC\C=C\C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> <smiles>COCC(=O)NC\C=C\C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> is A 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide in which the double bond adopts a trans-configuration. It is a potent inhibitor of HER2/ErbB2 (IC50 = 10 nM) and exhibits anti-cancer activity. It has the role of antineoplastic agent . It has the role of hepatotoxic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide  .


The molecule <smiles>C[C@H](CCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has a role as a human metabolite and an algal metabolite. It derives from an acetate. It is a conjugate base of a glycolic acid.


The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>C1=C(NC=N1)CC(C(=O)[O-])O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5S,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=NC(=C(C3CC(=O)[O-])CCC(=O)[O-])CC4=C(C(=C([N-]4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.


The molecule <smiles>CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> <smiles>CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> is an  alanine derivative that is alanine substituted by  a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinolines , tertiary amino compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(C)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(C)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has the role of Aspergillus metabolite . It is a conjugate acid of ustilaginoidin A(2-) .  It is also related to or classified as phenols  . It is also related to or classified as binaphthopyran , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#16-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'S)-nadolol.


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN</smiles> is a N2-acyl-L-ornithine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-succinyl-L-ornithinate(1-).


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid.


The molecule <smiles>[C@H]1(N2C(NC(=O)C=C2)=O)[C@@H](CCC1)OCP(=O)(O)O</smiles> <smiles>[C@H]1(N2C(NC(=O)C=C2)=O)[C@@H](CCC1)OCP(=O)(O)O</smiles> is A phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. Its functional parent is uracil . Its functional parent is phosphonic acid . It is also related to or classified as phosphinic acids .


The molecule <smiles>OC(=O)C\C=C\C=C/C=C=CC#CC#C</smiles> <smiles>OC(=O)C\C=C\C=C/C=C=CC#CC#C</smiles> is A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is also related to or classified as long-chain fatty acid  .    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as allenic fatty acid , acetylenic fatty acid , straight-chain fatty acid , polyunsaturated fatty acid .


The molecule <smiles>O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1</smiles> <smiles>O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1</smiles> is A member of the class of benzodiazepines that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine substituted by (1H-imidazol-5-yl)methyl, benzyl, (thiophen-2-yl)sulfonyl, and cyano groups at positions 1, 3R, 4 and 7, respectively. It is a potent inhibitor of farnesyltransferase (IC50 = 1.35nM) which was under clinical development for the treatment of solid tumors. It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as nitrile  .     It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes , benzodiazepine , imidazoles , thiophenes .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. Its functional parent is 5-deoxy-alpha-D-ribofuranose . Its functional parent is alpha-D-ribose 1-phosphate . It is a conjugate acid of 5-deoxy-alpha-D-ribose 1-phosphate(2-) . It is also related to or classified as 5-deoxyribose phosphate .


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


The molecule <smiles>ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1</smiles> <smiles>ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1</smiles> is A fluorene that is N-9H-fluoren-9-ylidenehydroxylamine substituted by N-cyclohexylsulfonyl groups at positions 2 and 7. It induces ferroptosis via degradation of GPX4 and also binds and activates squalene synthase. It has the role of ferroptosis inducer . It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor . Its functional parent is 9-hydroxyiminofluorene-2,7-disulfonamide .  It is also related to or classified as ketoxime  . It is also related to or classified as sulfonamide  . It is also related to or classified as fluorenes .


The molecule <smiles>C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O</smiles> <smiles>C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A 5,6,7,8-tetrahydrobiopterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C(=N/O)/C(=O)O</smiles> is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of a pyruvate oxime.


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](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid.


The molecule <smiles>C[N+](C)(C)CC(=O)[O-]</smiles> is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>[H]C(=O)C(O)C1=CC=C(O)C(OC)=C1</smiles> <smiles>[H]C(=O)C(O)C1=CC=C(O)C(OC)=C1</smiles> is A member of the class of glycolaldehydes that is 3,4-dihydroxymandelaldehyde in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of mouse metabolite . Its functional parent is 3,4-dihydroxymandelaldehyde .   It is also related to or classified as phenols  . It is also related to or classified as glycolaldehydes , monomethoxybenzene .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is also related to or classified as polar amino acid zwitterion  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is (24S)-24-hydroxycholesterol . It is a conjugate acid of (24S)-hydroxycholesterol 3,24-disulfate(2-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EET(1-) , polyunsaturated fatty acid anion .


The molecule <smiles>NCC(=O)CCC(O)=O</smiles> <smiles>NCC(=O)CCC(O)=O</smiles> is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of prodrug . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 4-oxopentanoic acid . It is a conjugate acid of 5-aminolevulinate . It is also related to or classified as delta-amino acid , 4-oxo monocarboxylic acid .


The molecule <smiles>[H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1</smiles> <smiles>[H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1</smiles> is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has the role of microtubule-stabilising agent . It is also related to or classified as epothilone .


The molecule <smiles>[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]</smiles> <smiles>[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]</smiles> is tetracopper hexahydroxide sulphate. It has the role of fungicide . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria.


The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)(C)O)\\C(=O)O)OC(=O)C)C)C)OC(=O)C</smiles> is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CCCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (9Z)-pentadecenoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion .


The molecule <smiles>OC(=O)C[C@@H](N)C1=NC=C(O)C=C1</smiles> <smiles>OC(=O)C[C@@H](N)C1=NC=C(O)C=C1</smiles> is (3R)-3-Amino-3-(5-hydroxy-2-pyridinyl)propanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O</smiles> <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O</smiles> is conjugate base of L-dopachrome. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is A 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of (14S,15R)-EET(1-) . It is also related to or classified as 14,15-EET  .


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


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .


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


The molecule <smiles>CC1=CC2=CC=CC=C2C=N1</smiles> <smiles>CC1=CC2=CC=CC=C2C=N1</smiles> is an isoquinoline substituted by a methyl group at position 3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as isoquinolines .


The molecule <smiles>C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#14-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has a role as a human blood serum metabolite. It derives from an arachidonic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a 3-hydroxy fatty acyl-CoA, a (S)-3-hydroxyacyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-).


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)N)O)O</smiles> is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO</smiles> is Bractein. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> is gibberellin A34. It is a conjugate acid of gibberellin A34(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>OC[C@@H]1CC=C(O)C(=O)[C@H]1O</smiles> <smiles>OC[C@@H]1CC=C(O)C(=O)[C@H]1O</smiles> is A cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. Its functional parent is cyclohex-2-enone . It is a conjugate acid of (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=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)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(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]benzamide. 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@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O</smiles> is gibberellin A37.  It is also related to or classified as lactone  . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. Its functional parent is (24S)-24-hydroxycholesterol . It is a conjugate acid of (24S)-hydroxycholesterol 3-sulfate(1-) . It is also related to or classified as steroid sulfate , 24-hydroxy steroid .


The molecule <smiles>C1CCN(CC1)CC(CONC(C=2C=CC=NC2)=N)O.Cl.Cl</smiles> <smiles>C1CCN(CC1)CC(CONC(C=2C=CC=NC2)=N)O.Cl.Cl</smiles> is BGP-15. It has the role of cardioprotective agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N</smiles> <smiles>C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of L-alanine with the hydroxy group of brivanib. It is a prodrug of brivanib (BMS-540215), a potent oral dual inhibitor of VEGFR-2 and FGFR-1 (IC50 of 25 nM and 148 nM, respectively) and was in development for the treatment of hepatocellular and colon carcinomas. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of prodrug . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of apoptosis inducer . Its functional parent is brivanib .  It is also related to or classified as carboxylic ester  . It is also related to or classified as fluoroindole , aromatic ether , diether , L-alanine derivative , pyrrolotriazine .


The molecule <smiles>C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(C)(C)O)C</smiles> is a member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has a role as a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary alcohol, a member of octahydronaphthalenes and an eremophilane sesquiterpenoid.


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.


The molecule <smiles>C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O</smiles> is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .


The molecule <smiles>C[C@H](CCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])OO2)OO</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)O)O</smiles> is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>COC(=O)Nc1nc2ccccc2[nH]1</smiles> <smiles>COC(=O)Nc1nc2ccccc2[nH]1</smiles> is A member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls  Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has the role of metabolite . It has the role of antinematodal drug . It has the role of microtubule-destabilising agent . It has the role of antifungal agrochemical . Its functional parent is 2-aminobenzimidazole . It is also related to or classified as benzimidazole fungicide , benzimidazolylcarbamate fungicide , carbamate ester , benzimidazoles .


The molecule <smiles>O=C1C=C(OC)[C@@H]2O[C@]2(C)C[C@@H]3[C@@H]1CC(C)(C)C3=O</smiles> <smiles>O=C1C=C(OC)[C@@H]2O[C@]2(C)C[C@@H]3[C@@H]1CC(C)(C)C3=O</smiles> is Seiridiasteriscane A. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br</smiles> is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).


The molecule <smiles>[H][C@]1(CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC)[C@@]2([H])C1=C(F)C=CC=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>[H][C@]1(CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC)[C@@]2([H])C1=C(F)C=CC=C1)C1=CC=C(Cl)C=C1</smiles> is A quinolone that is 4,6,7,8-tetrahydroquinolin-5(1H)-one substituted by methyl, (2-methoxyethoxy)carbonyl, 2-fluorophenyl and 4-chlorophenyl groups at positions 2, 3, 4 and 7, respectively (the 4S,7S-stereoisomer). It is an inhibitor of voltage-dependent anion channel 3 (VDAC3) and a ferroptosis inducer. It has the role of ferroptosis inducer . It has the role of voltage-dependent anion channel inhibitor . It has the role of antineoplastic agent . It is also related to or classified as 2-methoxyethyl ester  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as quinolone , monochlorobenzenes .


The molecule <smiles>O=C([O-])[C@H](NC(=O)C)CC([O-])=O</smiles> <smiles>O=C([O-])[C@H](NC(=O)C)CC([O-])=O</smiles> is an N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-aspartic acid. Major microspecies at pH 7.3. Its functional parent is D-aspartate(1-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acetyl-D-amino acid anion  .


The molecule <smiles>C=CC#CC1=CC=C(S1)C2=CC=CS2</smiles> is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.


The molecule <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O)OC=C2C(=O)OC</smiles> <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O)OC=C2C(=O)OC</smiles> is an iridoid monoterpenoid that is methyl (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate substituted at positions 1 and 6 by hydroxy groups and at postion 7 by a methyl group; the aglycone of loganin. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  .   It is also related to or classified as enoate ester  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. Its functional parent is (24S)-24-hydroxycholesterol . It is a conjugate acid of (24S)-hydroxycholesterol 24-sulfate(1-) .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>NCCCCC(N)=O</smiles> <smiles>NCCCCC(N)=O</smiles> is A fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is also related to or classified as fatty amide .


The molecule <smiles>[O-][N+](CCC(C1=CC=CC=C1)C=2N=CC=CC2)(C)C</smiles> <smiles>[O-][N+](CCC(C1=CC=CC=C1)C=2N=CC=CC2)(C)C</smiles> is N,N-Dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide. It is also related to or classified as pyridines , tertiary amino compound .


The molecule <smiles>C[C@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#12-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-8 of the chromene ring. A natural product found particularly in Ginkgo biloba and Hypericum perforatum. It has a role as a cathepsin B inhibitor, an antiviral agent, an angiogenesis inhibitor, a P450 inhibitor and a plant metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.


The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O</smiles> is a 3alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a 5beta-pregnane.


The molecule <smiles>CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl</smiles> is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It derives from a 2-chlorothiazole.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>CC(=O)CCC([O-])=O</smiles> <smiles>CC(=O)CCC([O-])=O</smiles> is A member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has the role of plant metabolite . It is also related to or classified as oxopentanoates  .


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


The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is also related to or classified as cholestane conjugate , steroid sulfate oxoanion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCCCC/C=C\CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCCCC/C=C\CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(11Z)-docos-11-enoyl-CoA(4-). Its functional parent is cetoleate . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CC=O)CNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(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 a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a pristanoyl-CoA.


The molecule <smiles>CC1=NC(=CS1)CCC2C(C(=O)O2)CCCCCCCC=C</smiles> is a beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is a beta-lactone, an olefinic compound and a member of 1,3-thiazoles.


The molecule <smiles>N[C@@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A 4-(carboxymethyl)phenylalanine that has L-configuration. It is also related to or classified as 4-(carboxymethyl)phenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>NCCCCC(O)=O</smiles> <smiles>NCCCCC(O)=O</smiles> is A delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has the role of human metabolite . Its functional parent is valeric acid . It is a conjugate acid of 5-aminopentanoate . It is also related to or classified as delta-amino acid , omega-amino fatty acid .


The molecule <smiles>C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(O)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O</smiles> <smiles>C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(O)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O</smiles> is sartorypyrone F. It is also related to or classified as isoprenoid  . It is also related to or classified as bicyclic compound .


The molecule <smiles>CCOC(=O)C1=C(NC(=O)CC2NC3=C(NC2=O)C=C(C)C(C)=C3)SC(C)=C1C</smiles> <smiles>CCOC(=O)C1=C(NC(=O)CC2NC3=C(NC2=O)C=C(C)C(C)=C3)SC(C)=C1C</smiles> is A quinoxaline derivative that is 6,7-dimethyl-1,2,3,4-tetrahydroquinoxaline substituted by 2-{[3-(ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]amino}-2-oxoethyl and oxo groups at positions 2 and 3, respectively. It is a nonsense-mediated mRNA decay (NMD) inhibitor. It is also related to or classified as secondary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as thiophenes , quinoxaline derivative .


The molecule <smiles>C12=C(N[C@@](C(C(C)O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> <smiles>C12=C(N[C@@](C(C(C)O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as 6-lactoyl-5,6,7,8-tetrahydropterin  . It is also related to or classified as secondary alpha-hydroxy ketone  .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)C[C@@H](O)C2=CC=C(O)C=C2</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)C[C@@H](O)C2=CC=C(O)C=C2</smiles> is Hypocrol A. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .