The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C</smiles> <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C</smiles> is Astrasikokioside I. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O1)[O-]</smiles> is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-alanyl-AMP zwitterion. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as zwitterion  .


The molecule <smiles>[H]C(O)(C=O)C([H])(O)C([H])(OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)C([H])(O)CO.O</smiles> <smiles>[H]C(O)(C=O)C([H])(O)C([H])(OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)C([H])(O)CO.O</smiles> is 5-(N-ethyl-N-isopropyl) amiloride. It has the role of ion transport inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> <smiles>NC(CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a carboxymethyl group at position 4. It is also related to or classified as carboxyamino acid , phenylalanine derivative , aromatic amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine.


The molecule <smiles>O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C.[Cl-].[Cl-]</smiles> is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+).


The molecule <smiles>CN(C)CCCN1c2ccccc2CCc2ccccc12</smiles> <smiles>CN(C)CCCN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as dibenzoazepine  .


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O</smiles> is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate.


The molecule <smiles>CN\C(NCCC[C@H]([NH3+])C([O-])=O)=N\C</smiles> <smiles>CN\C(NCCC[C@H]([NH3+])C([O-])=O)=N\C</smiles> is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C</smiles> <smiles>OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C</smiles> is A polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of ditrans,polycis-dodecaprenyl phosphate(2-) . It is also related to or classified as polyprenol phosphate .


The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CN)c1O</smiles> <smiles>Cc1ncc(COP(O)(O)=O)c(CN)c1O</smiles> is A vitamin B6 phosphate that is the  phosphoric ester derivative of pyridoxamine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is pyridoxamine . It is a conjugate acid of pyridoxamine 5'-phosphate(1-) . It is also related to or classified as methylpyridines , vitamin B6 phosphate , monohydroxypyridine , aminoalkylpyridine .


The molecule <smiles>C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an ursane.


The molecule <smiles>CCCCC/C=C\\CCC(=O)[O-]</smiles> is a medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a cis-4-decenoic acid.


The molecule <smiles>CCC(C)C(N)C(O)=O</smiles> <smiles>CCC(C)C(N)C(O)=O</smiles> is A branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2.  It is also related to or classified as alpha-amino acid  . It is also related to or classified as branched-chain amino acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is A polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of farnesyl triphosphate(3-) . It is also related to or classified as polyprenol triphosphate .


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


The molecule <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope . It is also related to or classified as methyl glycoside , hexasaccharide derivative .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide corresponding to part of the lipooligosaccharide from N. gonorrhoeae L8. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5</smiles> is N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O</smiles> is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>OC(C(O)CO)C1=CC(OC)=C(O)C(OC)=C1</smiles> <smiles>OC(C(O)CO)C1=CC(OC)=C(O)C(OC)=C1</smiles> is threo-Syringoylglycerol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone.


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 A D-talofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-talofuranose  .


The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is farnesyl diphosphate. It is also related to or classified as farnesyl phosphate , polyprenyl diphosphate .


The molecule <smiles>CC(CCCCCCC/C=C/C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a hydroxy monounsaturated fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a trans-2-dodecenoic acid.


The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. 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)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</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)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]([NH3+])P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate base of a (S)-(1-aminoethyl)phosphonic acid.


The molecule <smiles>CCc1ccccc1</smiles> <smiles>CCc1ccccc1</smiles> is an  alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum. It is also related to or classified as alkylbenzene  .


The molecule <smiles>OC(=O)\C=C\C=C\C([O-])=O</smiles> <smiles>OC(=O)\C=C\C=C\C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has the role of human xenobiotic metabolite . It is a conjugate acid of trans,trans-muconate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>NC(=O)N[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)N[C@H]([NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is also related to or classified as 2-ureidoglycine zwitterion  . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-]</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-]</smiles> is 5-Nitroisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C\\C=C\\CCCC(=O)O)O</smiles> is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite.


The molecule <smiles>C[C@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.


The molecule <smiles>CCN</smiles> <smiles>CCN</smiles> is A two-carbon primary aliphatic amine. It has the role of human metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-Galp-(1->3)-D-Galp . It is also related to or classified as galactotriose .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O</smiles> is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA.


The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO</smiles> is (7'R)-(+)-Lyoniresinol 9'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O</smiles> <smiles>C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine.  It is also related to or classified as phenols  . It is also related to or classified as enamine  . It is also related to or classified as 2,3-dehydroamino acid .


The molecule <smiles>CCCC(=O)CC(=O)OCC</smiles> <smiles>CCCC(=O)CC(=O)OCC</smiles> is ethyl 3-oxohexanoate. Its functional parent is 3-oxohexanoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate.


The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O</smiles> is A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has the role of antibacterial drug . It is a conjugate acid of cefoxitin(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as cephamycin  . It is also related to or classified as semisynthetic derivative , beta-lactam antibiotic allergen .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide A zwitterion.


The molecule <smiles>NCCCC(O)(P(O)(O)=O)P(O)(O)=O</smiles> <smiles>NCCCC(O)(P(O)(O)=O)P(O)(O)=O</smiles> is A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has the role of EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor . It has the role of bone density conservation agent . It is a conjugate acid of alendronate(1-) .  It is also related to or classified as 1,1-bis(phosphonic acid)  . It is also related to or classified as primary amino compound .


The molecule <smiles>CNc1ccccc1C(O)=O</smiles> <smiles>CNc1ccccc1C(O)=O</smiles> is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has the role of plant metabolite . Its functional parent is anthranilic acid . It is a conjugate acid of N-methylanthranilate . It is also related to or classified as aromatic amino acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is a conjugate base of a C20 sphinganine 1-phosphate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)O)O)O)O)O)O)O)O)OP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-).


The molecule <smiles>[S]</smiles> <smiles>[S]</smiles> is sulfur atom. It has the role of macronutrient . It is also related to or classified as nonmetal atom  . It is also related to or classified as chalcogen  .


The molecule <smiles>C1(=C(C(C=CO1)=O)O)C</smiles> <smiles>C1(=C(C(C=CO1)=O)O)C</smiles> is 3-hydroxy-2-methyl-4-pyrone. It has the role of metabolite . It is also related to or classified as 4-pyranones .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(S)-HPODE. It is an enantiomer of a 9(R)-HPODE(1-).


The molecule <smiles>CN1CCC2=C(C1)C(=C(C=C2)Cl)Cl</smiles> is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound.


The molecule <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Phenylpyropene F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21</smiles> <smiles>Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21</smiles> is A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is coumestan . It is also related to or classified as delta-lactone  .  It is also related to or classified as coumestans  . It is also related to or classified as polyphenol .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. 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(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C=O</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage. It has a role as a metabolite, an immunomodulator, an angiogenesis modulating agent and an antineoplastic agent. It derives from a L-glutamic acid and a L-tryptophan.


The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is also related to or classified as trans-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .


The molecule <smiles>S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C</smiles> <smiles>S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C</smiles> is QQH. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 2'-hydroxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O</smiles> is a trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a matteucinol.


The molecule <smiles>O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C</smiles> <smiles>O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C</smiles> is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has the role of antiviral drug . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-).


The molecule <smiles>ClC[C@@H](O)C1=NOC(=O)C[C@@]2(S[C@@](C=CC(C=CC=CC=3N=C1OC3)=O)(C)CC2)[C@@]4(OC4)C(=O)O</smiles> <smiles>ClC[C@@H](O)C1=NOC(=O)C[C@@]2(S[C@@](C=CC(C=CC=CC=3N=C1OC3)=O)(C)CC2)[C@@]4(OC4)C(=O)O</smiles> is Largimycin A3. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CCC[C@H](O)CC(=O)OCC</smiles> <smiles>CCC[C@H](O)CC(=O)OCC</smiles> is the (S)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate  .


The molecule <smiles>CC(=O)C=C</smiles> is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.


The molecule <smiles>CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC</smiles> <smiles>CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC</smiles> is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has the role of antiinfective agent . It is also related to or classified as acetate salt , antibiotic antifungal drug .


The molecule <smiles>O=C(O)/C=C/C=C/C(=C\C=C\C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> <smiles>O=C(O)/C=C/C=C/C(=C\C=C\C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> is Anthracobic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCC(C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid. It is a dicarboxylic acid dianion and an ethylmalonate. It is a conjugate base of an ethylmalonic acid.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arigsugacin I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>CCC[C@@H](O)CC(=O)OCC</smiles> <smiles>CCC[C@@H](O)CC(=O)OCC</smiles> is the (R)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. 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)C2=COC3=CC=CC=C3C2=O</smiles> is a simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group.


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


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O</smiles> is A docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of erucate . It is also related to or classified as docosenoic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(benzenesulfonamido)-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]-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>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O</smiles> is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is also related to or classified as ribitol phosphate , organophosphate oxoanion .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane.


The molecule <smiles>O=C(NC(C)(C)C)NC=1N=C2N=C(N=CC2=CC1C3=CC(OC)=CC(OC)=C3)N</smiles> <smiles>O=C(NC(C)(C)C)NC=1N=C2N=C(N=CC2=CC1C3=CC(OC)=CC(OC)=C3)N</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by an amino group at position 2, 3,5-dimethoxyphenyl group at position 6, and by a (tert-butylcarbamoyl)nitrilo group at position 7. It is a selective ATP competitive inhibitor of the human fibroblast growth factor-1 receptor (FGFR1) tyrosine kinase with an IC50 of 52.4 nM. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as pyridopyrimidine  .  It is also related to or classified as primary arylamine  . It is also related to or classified as ureas , dimethoxybenzene , biaryl .


The molecule <smiles>CC(=O)\C=C\C=C(/C)C=O</smiles> <smiles>CC(=O)\C=C\C=C(/C)C=O</smiles> is A heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is also related to or classified as enone  . It is also related to or classified as methyl ketone , heptadienal .


The molecule <smiles>CC1=[NH+]CCC1</smiles> is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline.


The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C2O</smiles> <smiles>O=C1C2=C(OC(C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C2O</smiles> is Naringenin-7-O-beta-D-xylopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCCCCCC(N)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCCCCCC(N)=O</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of 13-docosenoic acid with ammonia. The double bond configuration is unspecified. It is also related to or classified as primary fatty amide  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. 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](O[C@H]1N2C=C(C(=O)NC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE.


The molecule <smiles>O=C1C2=C(O)C3=C(C(O)C(O)(CC)CC3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C(C(O)C(O)(CC)CC3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is alpha-Rhodomycinon. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23</smiles> <smiles>Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23</smiles> is A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. It has the role of carcinogenic agent . It has the role of aryl hydrocarbon receptor agonist . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. 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)NC(=NC2=CC=CC=C2)N</smiles> is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has a role as an allergen.


The molecule <smiles>C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4</smiles> is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.


The molecule <smiles>NC(CS(O)(=O)=O)C(O)=O</smiles> <smiles>NC(CS(O)(=O)=O)C(O)=O</smiles> is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has the role of animal metabolite . It is also related to or classified as alanine derivative , cysteine derivative , amino sulfonic acid , carboxyalkanesulfonic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[N+]1([O-])CCC(=CC1)c1ccccc1</smiles> <smiles>C[N+]1([O-])CCC(=CC1)c1ccccc1</smiles> is 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide. Its functional parent is 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tetrahydropyridine .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#20 and an (11R)-11-hydroxylauric acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O</smiles> is A branched ten-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, one 4-phospho-D-glycero-alpha-D-manno-heptose residue, one L-glycero-alpha-D-manno-heptose residue, one 4-phospho-L-glycero-alpha-D-manno-heptose residue and two Kdo residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain O157. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).


The molecule <smiles>O=C1N([C@@H](C(=O)N[C@H]1[C@H]([C@H](O)C)C)CC2=CC=CC=C2)C</smiles> <smiles>O=C1N([C@@H](C(=O)N[C@H]1[C@H]([C@H](O)C)C)CC2=CC=CC=C2)C</smiles> is Sinulariapeptide E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(C[SeH])C(O)=O</smiles> <smiles>NC(C[SeH])C(O)=O</smiles> is an alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group. It has the role of human metabolite . It is a conjugate acid of selenocysteinate(1-) . It is also related to or classified as alpha-amino acid  .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched undecasaccharide corresponding to part of the lipooligosaccharide of N. meningiditis type L7. It is also related to or classified as lipooligosaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C30, very long straight-chain, saturated fatty acid. It is a conjugate acid of triacontanoate . It is also related to or classified as ultra-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope.


The molecule <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>[C@@]1([C@]([C@@](C=2C=C(C=CC12)OCCC)(C=3C(=CC(=CC3)OC)OCCO)[H])(C(=O)O)[H])(C=4C=C5OCOC5=CC4)[H]</smiles> <smiles>[C@@]1([C@]([C@@](C=2C=C(C=CC12)OCCC)(C=3C(=CC(=CC3)OC)OCCO)[H])(C(=O)O)[H])(C=4C=C5OCOC5=CC4)[H]</smiles> is A member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at positions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist with a 100-fold greater affinity for the endothelin A receptor. The drug was being developed by GSK for the treatment of congestive heart failure and pulmonary hypertension (clinical trials discontinued). It has the role of antihypertensive agent . It has the role of endothelin receptor antagonist . It is also related to or classified as primary alcohol  . It is also related to or classified as monomethoxybenzene , monocarboxylic acid , benzodioxoles , indanes , aromatic ether .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)OP(=O)(O)O</smiles> is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of a 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate.


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is N-glycoloylneuraminate. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as N-acylneuraminates .


The molecule <smiles>CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1</smiles> <smiles>CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1</smiles> is an amphipholic trifluorene having hexyl and N,N-bis(2-hydroxyethyl)aminophenyl side-chains. It has the role of amphiphile . It is also related to or classified as trifluorene .


The molecule <smiles>C[C@@]12[C@]3([C@]4([C@@](CC1)(C(C)(C)CCC4)[H])CO[C@]3(C=5C(O2)=CC(=CC5O)C)[H])[H]</smiles> <smiles>C[C@@]12[C@]3([C@]4([C@@](CC1)(C(C)(C)CCC4)[H])CO[C@]3(C=5C(O2)=CC(=CC5O)C)[H])[H]</smiles> is Siccanin. It has the role of fungal metabolite . It has the role of antifungal drug . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>O=C1OC(=O)C2=C1C(CC=3C(=O)OC(C3CC(C2)CCCC)=O)CCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C(CC=3C(=O)OC(C3CC(C2)CCCC)=O)CCCCC</smiles> is Deoxyscytalidin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CCOC1=CC=CC=C1OCC[NH2+][C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3. It is a conjugate acid of a tamsulosin. It is an enantiomer of an ent-tamsulosin(1+).


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)OC)C(=C2C(=O)[C@@]4([C@@]1(O)C(=O)C=C(OC)[C@H]4O)O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)OC)C(=C2C(=O)[C@@]4([C@@]1(O)C(=O)C=C(OC)[C@H]4O)O)O</smiles> is 6-hydroxytetracenomycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O)O)OS(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. It is an organosulfate oxoanion, a trehalose sulfate and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate base of a sulfolipid I.


The molecule <smiles>CCO</smiles> <smiles>CCO</smiles> is A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has the role of central nervous system depressant . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of polar solvent . It has the role of teratogenic agent . It has the role of neurotoxin . It has the role of NMDA receptor antagonist . It has the role of protein kinase C agonist . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of ethoxide .    It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , ethanols , alkyl alcohol .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. 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](C)CCCC/C=C/C(=O)O)O)OC(=O)C2=CC=C(C=C2)O</smiles> is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3-hydroxyoctadecanoic acid.


The molecule <smiles>O[C@H](CCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCC(O)=O</smiles> <smiles>O[C@H](CCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCC(O)=O</smiles> is Nebraskanic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. 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)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. Its use is largely confined to Masson's trichrome, where it gives a slight orange shading to the red of the cytoplasmic structures. It has a role as a histological dye, a cardiotoxic agent and a carcinogenic agent. It contains a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.


The molecule <smiles>N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2</smiles> <smiles>N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2</smiles> is A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has the role of marine xenobiotic metabolite .  It is also related to or classified as dibenzoazepine  . It is also related to or classified as mancude organic heterotricyclic parent .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is a conjugate base of an oscr#28-CoA.


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]3NC(=O)C)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]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp . Its functional parent is alpha-D-Manp-(1->6)-alpha-D-Manp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C(O)=O</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C(O)=O</smiles> is A galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. Its functional parent is ditrans,polycis-dodecaprenyl phosphate . It is a conjugate acid of ditrans,polycis-dodecaprenyl phosphate-GalA(2-) . It is also related to or classified as galactosiduronic acid .


The molecule <smiles>[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of thermospermine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-glutamine.


The molecule <smiles>CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)O</smiles> is a naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a lactone and a naphtho-alpha-pyrone.


The molecule <smiles>[C@H]1([C@H](CC(O1)O)O)COP([O-])(=O)[O-]</smiles> <smiles>[C@H]1([C@H](CC(O1)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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)NC4=CC=CC5=CC=CC=C54</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)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]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@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F</smiles> is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C</smiles> is a dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has a role as a detergent. It is a cholestane ester, a dicarboxylic acid monoester and a hemisuccinate. It derives from a cholesterol.


The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21</smiles> is A steroid sulfate that is the 3-sulfate of estrone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is estrone . It is a conjugate acid of estrone 3-sulfate(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1</smiles> is A biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has the role of plant metabolite . It is also related to or classified as hydroxyflavone , biflavonoid .


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)CC(O)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)CC(O)C</smiles> is Monapinone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\\C(=O)NCCC[C@H]5C(=O)/C(=C(\\C=C4)/O)/C(=O)N5)C</smiles> is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with antiprotozoal and cytotoxic activities. It has a role as an antimicrobial agent, an antiprotozoal drug, an antineoplastic agent, an apoptosis inducer and a bacterial metabolite. It is a lactam, an azamacrocycle, an enone, a polyketide and an organic heteropentacyclic compound.


The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2R,4S)-configuration. It is also related to or classified as cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2OC</smiles> is 5-Hydroxy-3,3',4',6,7,8-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](N)P(=O)(O)O</smiles> is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is an enantiomer of a (S)-(1-aminoethyl)phosphonic acid.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>OC(=O)CCc1ccccc1O</smiles> <smiles>OC(=O)CCc1ccccc1O</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(2-hydroxyphenyl)propanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[C@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> <smiles>[C@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> is N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>[C@H]1(C([C@@H](C(=O)C(C1=O)O)O)O)O</smiles> is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol.


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It derives from a L-arginine and a L-proline.


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide in which two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units are linked alpha(1->3) and alpha(1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-beta-D-glucose trisaccharide. It has the role of epitope . It is also related to or classified as beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>O=C1C2=CC(=O)CC[C@@]2([C@@]3(O)C=C[C@]4([C@]5(C3=C1)O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]4CC5)C)C</smiles> <smiles>O=C1C2=CC(=O)CC[C@@]2([C@@]3(O)C=C[C@]4([C@]5(C3=C1)O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]4CC5)C)C</smiles> is Blazeispirol Y. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])OCC(CO)O</smiles> is a organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is a conjugate base of a glycerol 1-phosphoserine.


The molecule <smiles>COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O</smiles> <smiles>COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O</smiles> is Echinone.  It is also related to or classified as acetate ester  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)OC(=O)C)C(=O)OC)O</smiles> is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(O)=O</smiles> is A long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group. Its functional parent is icosanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-oxo monocarboxylic acid .


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=CC=CC=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=CC=CC=C3</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-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>CSC/C=N/O</smiles> is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde.


The molecule <smiles>CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine.


The molecule <smiles>CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> <smiles>CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is A member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group.  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as indoles , primary amino compound .


The molecule <smiles>CN1CCC(=CC1)c1ccccc1</smiles> <smiles>CN1CCC(=CC1)c1ccccc1</smiles> is A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has the role of neurotoxin . It is also related to or classified as methylpyridines , tetrahydropyridine , phenylpyridine .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2R,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O</smiles> <smiles>N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O</smiles> is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has the role of cross-linking reagent . It has the role of biomarker . It is also related to or classified as imidazopyridine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanic acid. It is a conjugate acid of a pristanoyl-CoA(4-).


The molecule <smiles>O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)(C)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C</smiles> <smiles>O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)(C)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C</smiles> is Cervimycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is P-Coumaroyl vitisin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. It is an alpha-L-rhamnoside, a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a luteolin.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21</smiles> is A steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 17alpha-estradiol . It is a conjugate acid of 17alpha-estradiol 3-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=O)NC(=C1C2=C(NC(=O)C(=C2)O)O)O)O</smiles> is a bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. It derives from a 2,3,6-trihydroxypyridine.


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.


The molecule <smiles>O(C1=CC(=CC(OC)=C1O)C)C</smiles> <smiles>O(C1=CC(=CC(OC)=C1O)C)C</smiles> is 2,6-Dimethoxy-4-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of octanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as medium-chain fatty acyl-AMP(1-)  .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent. Its functional parent is 5-hydroxymethyluracil . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate.


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Cosmomycin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@@]3(C)O</smiles> is A metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has the role of cofactor . Its functional parent is ferroheme b . It is a conjugate acid of heme d cis-diol(2-) . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboxylic acid , ferroheme , metallochlorin .


The molecule <smiles>C1=C(C=C(C=C1O)[O-])C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group.


The molecule <smiles>S1[C@@]2([C@]3(OC3)C(=O)O)CC(=O)ON=C(C=4OC=C(C=CC=CC(C[C@H]1[C@@](O)(C)CC2)=O)N4)[C@@H]5OC5</smiles> <smiles>S1[C@@]2([C@]3(OC3)C(=O)O)CC(=O)ON=C(C=4OC=C(C=CC=CC(C[C@H]1[C@@](O)(C)CC2)=O)N4)[C@@H]5OC5</smiles> is Largimycin A4. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1</smiles> <smiles>C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1</smiles> is A tripyrrole in which the three 1H-pyrrole rings are linked by eth-1-yl-2-ylidene groups. It is also related to or classified as tripyrrole  .


The molecule <smiles>NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3.  It is also related to or classified as organic disulfide  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O)C)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](C(=O)C=C6)C)CC5)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O)C)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](C(=O)C=C6)C)CC5)C</smiles> is Grincamycin L. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)C(=O)O)O)O</smiles> is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 3-hydroxy-5-methylphenoxy group. It has a role as a metabolite. It is a member of benzoic acids, an aromatic ether and a member of phenols.


The molecule <smiles>COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35</smiles> <smiles>COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of neopinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6R,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-3,3',4',5,6,8-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)O)O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is a conjugate base of a valienol 1-phosphate.


The molecule <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of miotic .   It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as phosphocholines , organic thiophosphate .


The molecule <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(O)=O)=C1O)C2=O</smiles> <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(O)=O)=C1O)C2=O</smiles> is A monohydroxyanthraquinone that is anthraquinone in which the hydrogen atoms at positions 1, 2, 5 and 6 are replaced hydroxy, 3-methylbut-3-enoic acid, methoxy and methoxy groups, respectively. It is a natural product isolated from Streptomyces sp. SN-593. It has the role of bacterial metabolite .    It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid , monohydroxyanthraquinone , olefinic compound .


The molecule <smiles>OCC(O)C(=O)CO</smiles> <smiles>OCC(O)C(=O)CO</smiles> is erythrulose. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as ketotetrose  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4</smiles> is (2S,3S)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C=C/C1=CC=C(C=C1)OC</smiles> is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.


The molecule <smiles>C1[C@]2(CN3[C@@]([C@]4(CCC[N+](CC1)([C@@]24[H])[O-])[H])(CCCC3=O)[H])[H]</smiles> <smiles>C1[C@]2(CN3[C@@]([C@]4(CCC[N+](CC1)([C@@]24[H])[O-])[H])(CCCC3=O)[H])[H]</smiles> is Ammothamnine. It is also related to or classified as tertiary amine oxide  . It is also related to or classified as alkaloid  .


The molecule <smiles>OC[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@H](O)CO</smiles> is the meso-diastereomer of butane-1,2,3,4-tetrol. It has the role of antioxidant . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as butane-1,2,3,4-tetrol  .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C[C@@H]([C@]34C)O</smiles> is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 3-oxo-Delta(4) steroid, an androstanoid, a 17-oxo steroid and a 1-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.


The molecule <smiles>O=C1N(CC(=O)N[C@]1(O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>O=C1N(CC(=O)N[C@]1(O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Fusaperazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCC(=O)O)CCBr</smiles> is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid.


The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is also related to or classified as trans-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .


The molecule <smiles>CSCCC([NH3+])C(O)=O</smiles> <smiles>CSCCC([NH3+])C(O)=O</smiles> is A sulfur-containing amino-acid cation that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of methionine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)Br</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)Br</smiles> is 5-Bromoisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-methoxy-N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O</smiles> is A branched ten-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, one 4-phospho-D-glycero-alpha-D-manno-heptose residue, one L-glycero-alpha-D-manno-heptose residue, one 4-phospho-L-glycero-alpha-D-manno-heptose residue and two Kdo residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain O157. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O</smiles> is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It derives from an amfenac. It is a conjugate acid of a bromfenac(1-).