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


The molecule <smiles>CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O</smiles> <smiles>CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O</smiles> is A benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as orthoquinones , benzochromenone .


The molecule <smiles>C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O</smiles> is a member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has a role as a phytoestrogen and a plant metabolite. It is a member of coumestans and a delta-lactone.


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-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])CC=2NC=NC2</smiles> <smiles>C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])CC=2NC=NC2</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-His. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1CC[NH+]=C(C1)NCC2=CC=C(C=C2)N</smiles> is a carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has a role as an epitope.


The molecule <smiles>O=C(COc1ccccc1)c1ccccc1</smiles> <smiles>O=C(COc1ccccc1)c1ccccc1</smiles> is 2-phenoxyacetophenone. Its functional parent is acetophenone . It is also related to or classified as 2-aryloxyketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.


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)CN(C)C</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)CN(C)C</smiles> is N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-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>CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)O</smiles> is a cysteine derivative that is the S-(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a N-acetyl-amino acid, a phenoxazine, an arenecarbaldehyde and a L-cysteine derivative. It is a conjugate acid of a grixazone A(1-).


The molecule <smiles>C(CCCCCCCCC(O)=O)CC/C=C/C/C=C/CCCCC</smiles> <smiles>C(CCCCCCCCC(O)=O)CC/C=C/C/C=C/CCCCC</smiles> is 13,16-docosadienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)CO)OCCCCCCCCC(OC)=O)NC(C)=O)O[C@@H]1CO)O</smiles> <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)CO)OCCCCCCCCC(OC)=O)NC(C)=O)O[C@@H]1CO)O</smiles> is methyl 8-{[beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminide  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and diethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Celestin blue B'.


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


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(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)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC=O</smiles> is a glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a tetrasaccharide derivative.


The molecule <smiles>O=C(NCCCC(=O)O)/C=C(/CCOC(=O)C)\C</smiles> <smiles>O=C(NCCCC(=O)O)/C=C(/CCOC(=O)C)\C</smiles> is Pestalotiopamide B. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC=C(C=C1)OC2=C(C(=CC=C2)F)C#N</smiles> is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. It is an aromatic ether, a member of monofluorobenzenes and a nitrile. It derives from a diphenyl ether.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxydocosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z)-3-hydroxydocosenoyl-CoA.


The molecule <smiles>C(CC(=O)O)C(/C=C(/C(=O)O)\\O)O</smiles> is a heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions. It is a conjugate acid of a 2,4-dihydroxyhept-2-enedioate. It is a tautomer of a 4-hydroxy-2-oxoheptanedioic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC(C(N2)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC(C(N2)(C)C(C)C)=O</smiles> is A pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is also related to or classified as imidazolone , methylpyridines , pyridinemonocarboxylic acid , imidazolines .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N</smiles> is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-histidine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=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)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5S,6S,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O</smiles> is a member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a sympathomimetic agent, a beta-adrenergic agonist and a tocolytic agent. It is a secondary amino compound, a secondary alcohol and a member of resorcinols.


The molecule <smiles>C(CCCCCCCC(C=C)O)(O)=O</smiles> <smiles>C(CCCCCCCC(C=C)O)(O)=O</smiles> is A hydroxy monounsaturated fatty acid that is undec-10-enoic acid which is substituted by a hydroxy group at position 9. It has been isolated from the leaves of Corchorus olitorius, also known as the medicinal foodstuff moroheiya.  It is also related to or classified as secondary alcohol  .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , olefinic fatty acid .


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


The molecule <smiles>C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5</smiles> is a member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of dihydrochalcones, a polyphenol and a member of xanthenes.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a member of pyridines, a N-acylpiperidine, a member of isoxazoles, an aromatic ether and an aromatic amide.


The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@](N3)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@](N3)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O</smiles> is an organic cation obtained by protonation of the secondary amino group of 4'-O-methylnorbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4'-O-methylnorbelladine.


The molecule <smiles>O(CCCCCCCCCCCCCCCC)C(=O)C1=CC=CC=C1</smiles> <smiles>O(CCCCCCCCCCCCCCCC)C(=O)C1=CC=CC=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has the role of bacterial xenobiotic metabolite . Its functional parent is hexadecan-1-ol . Its functional parent is benzoic acid . It is also related to or classified as benzoate ester .


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)OC</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)OC</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-methoxyphenyl)-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]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</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</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCC(C)OC(=O)CC</smiles> is a propanoate ester obtained by the formal condensation of propionic acid with decan-2-ol. It has a role as a metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C</smiles> is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a pyridinium ion and a tertiary amine.


The molecule <smiles>O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C</smiles> <smiles>O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C</smiles> is A secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has the role of 5-hydroxytryptamine 2A receptor agonist . It has the role of hallucinogen . It is also related to or classified as nitrile  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , secondary amino compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(C1O)(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is a member of the class of quinoline N-oxides that is 2-methyl-1-oxo-4-3,4-dihydroquinoline-3,4-diol carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, a tertiary alcohol, a secondary alcohol and an olefinic compound.


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)CC4CC4</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)CC4CC4</smiles> is N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-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=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is an organosulfonate salt obtained by combining equimolar amounts of (S)-tosufloxacin and 4-toluenesulfonic acid. It contains a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin tosylate.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@H]4[C@H]([C@@H]3C=C[C@@H](O)CCCCC1)O4)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@H]4[C@H]([C@@H]3C=C[C@@H](O)CCCCC1)O4)CC(C)C</smiles> is Phomopsisin B. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@](N3)(C)C(C)C)=O.[NH4+]</smiles> <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@](N3)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


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


The molecule <smiles>CSCCCC/C=N/O</smiles> is a 5-(methylsulfanyl)pentanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 5-(methylsulfanyl)pentanal oxime.


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C</smiles> is a tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a carboxylic ester and a cyclic terpene ketone. It derives from an angelic acid and an ingenol.


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)/C(=C\\O)/C2=C1C(=O)OC3=C(/C(=C(/C=C(C)C)\\O)/C(=O)C=C3O2)C</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial, antimycobacterial and cytotoxic activities. It has a role as a Chaetomium metabolite, an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a member of depsidones, an organic heterotricyclic compound, a polyphenol, an enone, an aldehyde and an aromatic ketone.


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)/C=C/4\\C(=O)NC(=S)N4)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is a 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively. It has a role as a fluorochrome.


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


The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> is a fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has a role as an ultrasound contrast agent. It is a gas molecular entity, a fluorocarbon and a fluoroalkane.


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O</smiles> is d-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate(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)CC3=CN=CN=C3</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)CC3=CN=CN=C3</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@@](N3)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@@](N3)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=NC=C(C(=N1)N)CO</smiles> is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an aminopyrimidine and an aromatic primary alcohol.


The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.


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)C(=O)C4=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)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10S)-16-[[cyclohexyl(oxo)methyl]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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1(O)=CC=C(C[C@@H](C(N[C@H](C([O-])=O)[C@@H](C)CC)=O)NC([C@@H](NC([C@@H](NC([C@H](CC([O-])=O)[NH3+])=O)CCCNC(=[NH2+])N)=O)C(C)C)=O)C=C1</smiles> <smiles>C1(O)=CC=C(C[C@@H](C(N[C@H](C([O-])=O)[C@@H](C)CC)=O)NC([C@@H](NC([C@@H](NC([C@H](CC([O-])=O)[NH3+])=O)CCCNC(=[NH2+])N)=O)C(C)C)=O)C=C1</smiles> is angiotensin-(1-5) dizwitterion. It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and gondoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@H]5C[C@H]6CCC[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@H]5C[C@H]6CCC[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> is Deoxycitrinadin B. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is a 5(),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid in which the 18-hydroxy group has S-configuration. It has a role as a human metabolite. It is a conjugate acid of a 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.


The molecule <smiles>C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H]([C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])C)C)O</smiles> <smiles>C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H]([C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])C)C)O</smiles> is ecdysone 22-phosphate(2-). It is also related to or classified as ecdysone phosphate , organophosphate oxoanion .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCC(CO)O</smiles> is a glycol that is decane bearing two hydroxy substituents located at positions 1 and 2. It has a role as an anti-inflammatory agent, an antioxidant and a human metabolite. It is a glycol and a volatile organic compound. It derives from a hydride of a decane.


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and an inosine phosphate. It is a conjugate acid of an IMP(2-).


The molecule <smiles>Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1</smiles> <smiles>Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribitol phosphate , pyrimidone , aminopyrimidine , organophosphate oxoanion .


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


The molecule <smiles>[C@@]12(O[C@]3([C@H](O)C(=C)[C@@H]([C@@H](O)C[C@@H]([C@]4(O[C@]5(OCCC[C@H]5C)CCC4)[H])C)O[C@@H]3CC1)[H])O[C@H](CC2)\C=C\[C@H]([C@]6(O[C@]7(O[C@H](C[C@](C(=O)O)(O)C)CC[C@H]7O)C=C(C)C6)[H])C</smiles> <smiles>[C@@]12(O[C@]3([C@H](O)C(=C)[C@@H]([C@@H](O)C[C@@H]([C@]4(O[C@]5(OCCC[C@H]5C)CCC4)[H])C)O[C@@H]3CC1)[H])O[C@H](CC2)\C=C\[C@H]([C@]6(O[C@]7(O[C@H](C[C@](C(=O)O)(O)C)CC[C@H]7O)C=C(C)C6)[H])C</smiles> is A ketal that is a rare marine toxin structurally related to okadaic acid. Found yearly along with okadaic acid in Portuguese shellfish, its presence has been correlated with the occurrence of Dinophysis acta. It has the role of toxin . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . Its functional parent is okadaic acid . It is also related to or classified as ketal .


The molecule <smiles>C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\\[C@@H](COC3=O)O)(C)CO)O</smiles> is a labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has a role as a metabolite, an anti-inflammatory drug, an anti-HIV agent and an antineoplastic agent. It is a gamma-lactone, a primary alcohol, a secondary alcohol, a labdane diterpenoid and a carbobicyclic compound.


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z)-hexacosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (17Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as N-acylphytosphingosine  .


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-[(3S,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>CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC=O)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a formate ester.


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)CN(C)C</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)CN(C)C</smiles> is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-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>CN(C)C1=CC=C(C=C1)C2=C(C(=C3C=CC(=[N+](C)C)C=C3)C2=O)[O-]</smiles> is a squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring. It has a role as a squaraine dye and a fluorochrome. It is a dimethylaniline and a squaraine.


The molecule <smiles>C[As](O)O</smiles> <smiles>C[As](O)O</smiles> is A one-carbon compound that is arsonous acid in which the hydrogen attached to arsenic is replaced by a methyl group. It has the role of carcinogenic agent . It has the role of poison . It has the role of human xenobiotic metabolite . Its functional parent is arsonous acid . It is a conjugate acid of methylarsonite . It is also related to or classified as arsonous acids , one-carbon compound .


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


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])N)N</smiles> is a member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has a role as a xenobiotic metabolite.


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</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</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.


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,9R,10R)-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>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@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprised of an L-alpha-fucosyl residue linked (1->3) to the GlcNAc residue of alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]</smiles> is an organic bromide salt and an azabicycloalkane. It has a role as a muscarinic antagonist, an anti-ulcer drug and an antispasmodic drug.


The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@@](N3)(C)C(C)C)=O.[NH4+]</smiles> <smiles>C=1(C(=CC=2C=CC=CC2N1)C([O-])=O)C=3NC([C@@](N3)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)NC(=O)C)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)NC(=O)C)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-). It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminide(1-)  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>C(C=O)N</smiles> is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde.


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)CC3=CC=NC=C3</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)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)[O-])Cl)Cl.[Na+]</smiles> is the sodium salt of sulcofuron. It has a role as an epitope. It is an organochlorine insecticide, an organic sodium salt and a member of ureas. It contains a sulcofuronate.


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


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. 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(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (2E,5Z,7E)-decatrienoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)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)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8R)-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]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:1 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It is a phosphatidylcholine 34:1 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.


The molecule <smiles>[NH3+][C@H](C(=O)N1[C@H](C(=O)[O-])CCC1)CC=2N=CNC2</smiles> <smiles>[NH3+][C@H](C(=O)N1[C@H](C(=O)[O-])CCC1)CC=2N=CNC2</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Pro. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as behenoyl (docosanoyl). It derives from a docosanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)O</smiles> is a member of the class of isochromanes that is 1,5,6,7-tetrahydro-8H-isochromen-8-one substituted by hydroxy groups at positions 6 and 7, a methyl group at position 7 and a penta-1,3-dien-1-yl moiety at position 3. Isolated from the fermentation broth of Trichoderma harzianum, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a member of isochromanes, an enone, a diol, an aromatic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@](N2)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is A 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of (S)-imazapic(1-) . It is also related to or classified as 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid  .


The molecule <smiles>CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid that is N-acetylmethionine where the sulfur is oxidised to the corresponding sulfone. It is a N-acyl-L-alpha-amino acid, a L-methionine derivative, a sulfone and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetylmethionine sulfone(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](C)NC([C@H]([C@H](CC)C)[NH3+])=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](C)NC([C@H]([C@H](CC)C)[NH3+])=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)[O-]</smiles> is A peptide cation obtained from the deprotonation of the carboxy group of L-phenylalanine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin (1-8). It is the major species at pH 7.3. It has the role of histamine releasing agent . It has the role of human metabolite . It is a conjugate acid of kinetensin (1-8) . It is also related to or classified as peptide cation .


The molecule <smiles>C1(=CC=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)O</smiles> <smiles>C1(=CC=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)O</smiles> is A member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .   It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ketone , anthracenes , carbotricyclic compound .


The molecule <smiles>CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C</smiles> is a benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has a role as a plant metabolite, an acyl-CoA:cholesterol acyltransferase 2 inhibitor, a NF-kappaB inhibitor, an antineoplastic agent, an apoptosis inducer, a neuroprotective agent and an anti-inflammatory agent. It is a benzochromene, a methyl ester and a member of phenols.


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoorientin.


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2NC=NC2)CC=3C4=C(C=CC=C4)NC3</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2NC=NC2)CC=3C4=C(C=CC=C4)NC3</smiles> is Tryhistatin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=NC(=C(C(=N1)N)NC=O)N</smiles> is a member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is an aminopyrimidine and a formamidopyrimidine.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. 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)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)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)CO)O)O[C@@H]8[C@H](C[C@@H]([C@H](O8)C)O)O)CO)O)C)CO)O)O)O</smiles> is a branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis. It has a role as an epitope.


The molecule <smiles>Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1</smiles> <smiles>Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1</smiles> is A 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribitol phosphate , pyrimidone , aminopyrimidine .


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)NC(C)C</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)NC(C)C</smiles> is N-[(3S,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C\\C(=O)C(=O)O)C(=O)O</smiles> is 2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration. It is a conjugate acid of a (3Z)-2-oxohex-3-enedioate.


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@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 3 of the glucosamine. Corresponds to a partial structure of blood group A type 2 oligosaccharide. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> is A 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of (R)-imazapic(1-) . It is also related to or classified as 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid  .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(CCCC1(C)C)CO</smiles> is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-18-hydroxyretinoate.


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC</smiles> is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a cardiolipin and a tetradecanoate ester.


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)CC3=CC=CC=C3</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)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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]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)NC(C)C</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)NC(C)C</smiles> is N-[(3S,9S,10S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCC(=O)O)CCC(CC(=O)O)O</smiles> is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a sebacic acid. It is a conjugate acid of a 3-hydroxysebacate and a 3-hydroxysebacate(2-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NNC2=C1C(=O)NC(=O)N2</smiles> is a pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a drug metabolite.


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)CNC</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)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-D-fucose(2-) in which the anomeric centre of the fucose fragment has alpha-configuration. It is a conjugate base of a dTDP-alpha-D-fucose.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 12-PAHSA(1-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)/C)/C</smiles> is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a biological pigment, a provitamin A, a plant metabolite, a human metabolite, a mouse metabolite, a cofactor and an antioxidant. It is a cyclic carotene and a carotenoid beta-end group.


The molecule <smiles>C1(=C(C=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)C4=C(C5=C(C=C4)C=C6C(=C5O)C(C[C@]([C@@]6([C@@H](C)OC(C)=O)[H])(C)O)=O)O)O</smiles> <smiles>C1(=C(C=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)C4=C(C5=C(C=C4)C=C6C(=C5O)C(C[C@]([C@@]6([C@@H](C)OC(C)=O)[H])(C)O)=O)O)O</smiles> is A member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3. Its functional parent is julichrome Q6 . It is a conjugate acid of julichrome Q6-6(1-) .  It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as bianthracenes , cyclic ketone .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)SC[C@@H](C(=O)O)N)N</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a thioester and a non-proteinogenic L-alpha-amino acid. It derives from an anthranilic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</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=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)O)O)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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is a tetrasaccharide derivative, a carbohydrate acid derivative and a glycoside.


The molecule <smiles>COCC(=O)c1ccccc1</smiles> <smiles>COCC(=O)c1ccccc1</smiles> is 2-methoxyacetophenone. Its functional parent is acetophenone . It is also related to or classified as alpha-oxyketone , aromatic ketone .


The molecule <smiles>C(CCCCCCC(CC(=O)O)=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(CC(=O)O)=O)CCCCCCCCCCCCCCCC</smiles> is A very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. Its functional parent is hexacosanoic acid .  It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5</smiles> is a dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position. It is a dibenzazecine alkaloid, a tertiary amino compound and a hemiaminal. It derives from a protopine.


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


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a primary alcohol.


The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCCCCC(OC)=O)NC(C)=O)O[C@@H]1CO)O</smiles> <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCCCCC(OC)=O)NC(C)=O)O[C@@H]1CO)O</smiles> is methyl 8-{[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamyl]oxy}nonanoate. It is also related to or classified as beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminide  . It is also related to or classified as glucosamine oligosaccharide .


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)NCCS(=O)N)O</smiles> is a sulfinamide derivative of coenzyme A; major species at pH 7.3. It derives from a coenzyme A(4-) and an organophosphate oxoanion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)N)O)[NH3+])O)[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A.


The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](C)NC([C@H]([C@H](CC)C)[NH3+])=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)[O-]</smiles> <smiles>C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](C)NC([C@H]([C@H](CC)C)[NH3+])=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)[O-]</smiles> is A peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has the role of histamine releasing agent . It has the role of human metabolite . It is a conjugate acid of kinetensin . It is also related to or classified as peptide cation .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as heptadecanoyl. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 17:0. It derives from a heptadecanoic acid. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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=CC=CC=C2N1)C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative in which the hydrogen at position 2 on the indole ring is replaced by a methyl group. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan zwitterion.


The molecule <smiles>CC(C)(C)CC(O)=O</smiles> <smiles>CC(C)(C)CC(O)=O</smiles> is A dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals. It is also related to or classified as dimethylbutyric acid .


The molecule <smiles>C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a monoalkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>OC(=O)CCc1c(O)cc([nH]c1=O)C(O)=O</smiles> <smiles>OC(=O)CCc1c(O)cc([nH]c1=O)C(O)=O</smiles> is A pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. Its functional parent is picolinic acid . It is a conjugate acid of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate . It is also related to or classified as oxo dicarboxylic acid , monohydroxypyridine , pyridone .


The molecule <smiles>OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as NDP-alpha-D-glucose(2-)  .


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-mannofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-mannofuranose  .


The molecule <smiles>COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O</smiles> <smiles>COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O</smiles> is capsaicin. It has the role of TRPV1 agonist . It has the role of non-narcotic analgesic . It has the role of voltage-gated sodium channel blocker . It is also related to or classified as capsaicinoid .


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4F)C</smiles> <smiles>CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4F)C</smiles> is 4-[[[3-(2-fluorophenyl)-1-methyl-5-thieno[2,3-c]pyrazolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CCCC(O)CC(O)=O</smiles> <smiles>CCCC(O)CC(O)=O</smiles> is 3-hydroxyhexanoic acid. It is a conjugate acid of 3-hydroxyhexanoate . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>C1=CC(=CC(=C1)Br)C2=CC(C=3C=CC4=C(C3)OCO4)=NN2</smiles> <smiles>C1=CC(=CC(=C1)Br)C2=CC(C=3C=CC4=C(C3)OCO4)=NN2</smiles> is emrusolmin restores hippocampal synaptic and transcriptional plasticity as well as spatial memory in a mouse model for Alzheimer's disease, when given orally before or after the onset of pathology. It is also related to or classified as organic molecular entity .


The molecule <smiles>[Pb]</smiles> <smiles>[Pb]</smiles> is lead atom. It is also related to or classified as post-transition metal atom , carbon group element atom .


The molecule <smiles>C=1C=C(C=CC1O)Br</smiles> <smiles>C=1C=C(C=CC1O)Br</smiles> is A bromophenol containing only hydroxy and bromo substituents that are para to one another. It has the role of mouse metabolite . It has the role of marine metabolite . It has the role of human xenobiotic metabolite . It has the role of persistent organic pollutant . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as bromophenol .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. It derives from a neamine(4+). It is a conjugate acid of a gamma-L-glutamylbutirosin B.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=O</smiles> <smiles>CC(C)(C)C1=CC=C(C=C1)C=O</smiles> is 4-tert-butylbenzaldehyde. It has the role of anticonvulsant . It is also related to or classified as organic molecular entity .


The molecule <smiles>OC1CCNC1C(O)=O</smiles> <smiles>OC1CCNC1C(O)=O</smiles> is A monohydroxyproline in which the hydroxy substituent is located at position C3. It is also related to or classified as monohydroxyproline .


The molecule <smiles>CC1=C(C)C(C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)=CC1=O)=O.[Br-]</smiles> <smiles>CC1=C(C)C(C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)=CC1=O)=O.[Br-]</smiles> is SKQ-1 bromide. It has the role of antioxidant . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H]2O[C@@H](O)[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>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H]2O[C@@H](O)[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 galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->6)-beta-D-Galp . It is also related to or classified as galactotriose .


The molecule <smiles>C1=C[C@H]([C@H](C(=C1)CCC(=O)[O-])O)O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.


The molecule <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Inducamide B. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is hexanoic acid . It is a conjugate acid of hexanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>CC1(C)CCCC(C)(C)N1[O]</smiles> <smiles>CC1(C)CCCC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is piperidine that carries an oxidanediyl group at position 1 and  methyl groups at positions 2, 2, 6, and 6, respectively. It has the role of ferroptosis inhibitor . It has the role of catalyst . It has the role of radical scavenger . It is also related to or classified as piperidines , aminoxyls .


The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has the role of carcinogenic agent . It has the role of human metabolite . It is also related to or classified as aflatoxin , aromatic ether , aromatic ketone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:1(1-). It is a conjugate base of a 1-O-oleoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1</smiles> <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1</smiles> is veratridine. It has the role of sodium channel modulator . Its functional parent is cevane . It is also related to or classified as steroid  .


The molecule <smiles>CC(=O)CC(O)CC(O)=O</smiles> <smiles>CC(=O)CC(O)CC(O)=O</smiles> is 3-hydroxy-5-oxohexanoic acid. Its functional parent is hexanoic acid . It is a conjugate acid of 3-hydroxy-5-oxohexanoate . It is also related to or classified as 5-oxo monocarboxylic acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC=C(C(O)=O)C(=O)C1=[N+]=[N-]</smiles> <smiles>COC1=CC=C(C(O)=O)C(=O)C1=[N+]=[N-]</smiles> is A diazo compound that is cyclohexa-1,3-diene substituted by carboxy, methoxy, diazo and oxo groups at positions 1, 4, 5, and 6, respectively. It is an natural product isolated from Streptomyces cremeus. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is a conjugate acid of cremeomycin(1-) .  It is also related to or classified as ether  . It is also related to or classified as cyclohexadiene  . It is also related to or classified as monocarboxylic acid , diazo compound .


The molecule <smiles>C1CN(C(=C(C=C([N+](=O)[O-])Cl)[N+](=O)[O-])N1CC2=CN=C(C=C2)Cl)CC3=CN=C(C=C3)Cl</smiles> <smiles>C1CN(C(=C(C=C([N+](=O)[O-])Cl)[N+](=O)[O-])N1CC2=CN=C(C=C2)Cl)CC3=CN=C(C=C3)Cl</smiles> is 2-chloro-5-[[2-(3-chloro-1,3-dinitroprop-2-enylidene)-3-[(6-chloro-3-pyridinyl)methyl]-1-imidazolidinyl]methyl]pyridine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyridines .


The molecule <smiles>CC\C=C\C=C\C#CC#C\C=C\C</smiles> <smiles>CC\C=C\C=C\C#CC#C\C=C\C</smiles> is A polyene that is tridecane carrying trans double bonds at positions 2, 8, and 10 and triple bonds at positions 4 and 6. It is a phytotoxin isolated from the plant, Aethusa cynapium. It has the role of GABAA receptor antagonist . It has the role of phytotoxin . It is also related to or classified as polyene , enyne .


The molecule <smiles>C(C/C(=C/C(=O)O)/C(=O)O)CC(=O)O</smiles> is a tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of a cis-dihomoaconitate(3-).


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of cholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC1=CC=C(O1)C=NNC(=O)C2=C(OC=C2)C</smiles> <smiles>CC1=CC=C(O1)C=NNC(=O)C2=C(OC=C2)C</smiles> is 2-methyl-N-[(5-methyl-2-furanyl)methylideneamino]-3-furancarboxamide. Its functional parent is 3-furoic acid . It is also related to or classified as furoic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has the role of mouse metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>NC1=C(O)C=CC(C(O)=O)=C1O</smiles> <smiles>NC1=C(O)C=CC(C(O)=O)=C1O</smiles> is an aminobenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 4, and by an amino group at position 3. It has the role of bacterial metabolite . It is a conjugate acid of 3-amino-2,4-dihydroxybenzoate . It is also related to or classified as aminobenzoic acid , dihydroxybenzoic acid .


The molecule <smiles>CC1C(C=2C=CC(=C(C2CO1)O)O)=O</smiles> <smiles>CC1C(C=2C=CC(=C(C2CO1)O)O)=O</smiles> is 7,8-dihydroxy-3-methyl-1H-isochromen-4-one. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide that consists of D-glucosamine having a beta-D-galactosyl residue attached at position 4. It is also related to or classified as lactosamines .


The molecule <smiles>CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O</smiles> is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of resorcinols, an aromatic ether and a member of catechols.


The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It is also related to or classified as epoxy steroid .


The molecule <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>C1CSS[C@H]1CCCCC(=O)O</smiles> is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. It is a lipoic acid, a heterocyclic fatty acid, a thia fatty acid and a member of dithiolanes. It derives from an octanoic acid. It is an enantiomer of a (R)-lipoic acid.


The molecule <smiles>COC(=O)CN(C\C=C\c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1</smiles> <smiles>COC(=O)CN(C\C=C\c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1</smiles> is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group.  It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as glycine derivative , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O</smiles> is A methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is also related to or classified as methyl glycoside , oligosaccharide derivative .


The molecule <smiles>OC(=O)c1cccc(C=O)c1O</smiles> <smiles>OC(=O)c1cccc(C=O)c1O</smiles> is A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. Its functional parent is salicylic acid . It is also related to or classified as aldehyde  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxybenzoic acid .