The molecule <smiles>Oc1ccccc1[N+]([O-])=O</smiles> <smiles>Oc1ccccc1[N+]([O-])=O</smiles> is A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of 2-nitrophenolate . It is also related to or classified as 2-nitrophenols .


The molecule <smiles>C(C[C@@H]([C@@H](C(=O)O)N)O)CN</smiles> is a L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-lysine(1+).


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O</smiles> is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It derives from a bellidin.


The molecule <smiles>C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O</smiles> <smiles>C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O</smiles> is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has the role of GABA antagonist . It has the role of antidote to benzodiazepine poisoning .  It is also related to or classified as ethyl ester  . It is also related to or classified as organofluorine compound  . It is also related to or classified as imidazobenzodiazepine .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 2,3-dihydroxybenzoyl 5'-adenylate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O</smiles> is 2-oxophytanic acid. Its functional parent is phytanic acid . It is a conjugate acid of 2-oxophytanate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co]</smiles> is a metalloporphyrin obtained by formal dehydrogenation across positions 7 and 8 of cobalt-precorrin-3. It is a metalloporphyrin and a cobalt corrinoid. It is a conjugate acid of a cobalt(II)-factor III(8-).


The molecule <smiles>BrC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> <smiles>BrC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> is Alcalinaphenol F. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C)C(C)(C#N)NC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, a dichlorobenzene, a nitrile and an aromatic ether.


The molecule <smiles>[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> <smiles>[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> is an epinastine that has R configuration at the chiral centre. It is also related to or classified as epinastine  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. It derives from a dTDP-galactose and a 4-acetamido-4,6-dideoxy-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).


The molecule <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]2CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]2CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is A glycosyl alditol derivative consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2,5-anhydro-D-glucitol joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as monocarboxylic acid , oligosaccharide sulfate , glycosyl alditol derivative .


The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is a dipeptide formed from L-proline and L-arginine residues. It has a role as a metabolite. It derives from a L-proline and a L-asparagine.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. It derives from an oscr#23. It is a conjugate acid of an oscr#23-CoA(4-).


The molecule <smiles>N[NH3+]</smiles> <smiles>N[NH3+]</smiles> is hydrazinium(1+). It is a conjugate acid of hydrazine . It is also related to or classified as nitrogen hydride .


The molecule <smiles>C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)O)(C(=O)C=CC3(C)C)C)O</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.


The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 17-oxoresolvin D1.


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)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(N(C2=O)C)CO)O</smiles> is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone.


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCCCCCC)CCCCCCCC(C([O-])=O)=O</smiles> <smiles>C(CCCCCCCC)CCCCCCCC(C([O-])=O)=O</smiles> is A 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. Its functional parent is octadecanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.


The molecule <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)OS(=O)(=O)O)O)O</smiles> is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has a role as a xenobiotic metabolite. It is a stilbenol and an organic sulfate. It derives from a trans-resveratrol.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is adenosine 2'-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of adenosine 2'-phosphate(2-) . It is also related to or classified as purine ribonucleoside 2'-monophosphate .


The molecule <smiles>C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O</smiles> <smiles>C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O</smiles> is A member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>CN(C)CC/C=C/1\\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.


The molecule <smiles>C1=CC2=C(C=C[NH+]=C2)C(=C1)S(=O)(=O)NCC[NH2+]CC=CC3=CC=C(C=C3)Br</smiles> is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.


The molecule <smiles>[H]C(=O)C(C)=O</smiles> <smiles>[H]C(=O)C(C)=O</smiles> is A 2-oxo aldehyde derived from propanal. 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 also related to or classified as 2-oxo aldehyde  . It is also related to or classified as propanals .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino tetrasaccharide. It derives from a beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp.


The molecule <smiles>[NH3+]CCP(O)([O-])=O</smiles> <smiles>[NH3+]CCP(O)([O-])=O</smiles> is zwitterionic form of (2-aminoethyl)phosphonic acid. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)CC=C(C)C)O)C</smiles> is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->4)-D-GlcpA in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-xylose . Its functional parent is beta-D-glucuronic acid . It is also related to or classified as beta-D-Xylp-(1->4)-D-GlcpA  .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)[O-])O)O</smiles> is dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,3'-biflaviolin. It is a conjugate acid of a 3,3'-biflaviolin(3-).


The molecule <smiles>COC1=C(C(=C2C(=O)C=COC2=C1)O)OC</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.


The molecule <smiles>CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.


The molecule <smiles>C1[C@H](N=C(C=C1C=CN2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)O)C(=O)O)C(=O)O</smiles> is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. It is a member of orthoquinones, a tricarboxylic acid, an indoledione, an olefinic compound and a dihydropyridine. It derives from a betanidin.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has the role of carbohydrate allergen . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide , oligosaccharide derivative .


The molecule <smiles>CC(C)[C@@H](C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of a (2S)-2-isopropyl-3-oxosuccinic acid.


The molecule <smiles>O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)[C@H]3N=C(N)CC3)C</smiles> <smiles>O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)[C@H]3N=C(N)CC3)C</smiles> is Anthelvencin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=CC=C1)C=O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It derives from a salicylaldehyde.


The molecule <smiles>C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a secondary alcohol, a tertiary alcohol and a pyrrolizidine alkaloid.


The molecule <smiles>C(=O)(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It derives from a malonate(1-). It is a conjugate base of an oxomalonic acid. It is a conjugate acid of an oxomalonate(2-).


The molecule <smiles>CN1[C@H]2CCC[C@@H]1CC2</smiles> <smiles>CN1[C@H]2CCC[C@@H]1CC2</smiles> is tropane. It is also related to or classified as alkaloid fundamental parent , tropane alkaloid , saturated organic heterobicyclic parent , azabicycloalkane .


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@H]9OC9(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@H]9OC9(C)C)O4)(C)C</smiles> is Tolypocladin I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=NC(=NC(=N1)OC)N</smiles> is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.


The molecule <smiles>CCCCC/C=C\\C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 13-HETE(1-).


The molecule <smiles>[O-][O+]=O</smiles> is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112℃) that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has a role as a member of greenhouse gas, a disinfectant, a tracer, an electrophilic reagent, a mutagen, an oxidising agent and an antiseptic drug. It is a member of reactive oxygen species, an elemental molecule, a triatomic oxygen and a gas molecular entity.


The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-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>O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> <smiles>O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> is an idazoxan that has S configuration. It is also related to or classified as idazoxan  .


The molecule <smiles>CCCCC1CC(=O)OC1</smiles> is a butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has a role as a metabolite. It derives from a gamma-butyrolactone.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O</smiles> is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>C=1(C(OC(=CC1O)C(CC/C=C/NC(OC)=O)C)=O)C(/C(=C/C=C(/CCC)\C)/C)=O</smiles> <smiles>C=1(C(OC(=CC1O)C(CC/C=C/NC(OC)=O)C)=O)C(/C(=C/C=C(/CCC)\C)/C)=O</smiles> is myxopyronin A. It is also related to or classified as carbamate ester , organooxygen heterocyclic antibiotic , 2-pyranones .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38259. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=O)Cc1ccccc1</smiles> <smiles>NC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has the role of mouse metabolite . Its functional parent is phenylacetic acid . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>C1=CC2=C(C=C1O)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is a trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine.


The molecule <smiles>O(C1=C(O)C(=C(O)C=C1)C[C@H](O)C)C</smiles> <smiles>O(C1=C(O)C(=C(O)C=C1)C[C@H](O)C)C</smiles> is (2′R)-2-(2′-hydroxypropyl)-4-methoxyl-1,3-benzenediol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> <smiles>[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> is an epinastine that has S configuration at the chiral centre. It is also related to or classified as epinastine  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/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,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1</smiles> <smiles>Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1</smiles> is minaprine. It has the role of antidepressant . It has the role of cholinergic drug . It has the role of antiparkinson drug . It has the role of serotonin uptake inhibitor . It has the role of dopamine uptake inhibitor . It is also related to or classified as secondary amine  . It is also related to or classified as pyridazines , morpholines .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1</smiles> is a tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has a role as an apoptosis inhibitor and a protease inhibitor. It is a carbamate ester, a tripeptide and an organofluorine compound.


The molecule <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@H](O4)C(O)(C)C)C)C)O)C</smiles> <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@H](O4)C(O)(C)C)C)C)O)C</smiles> is Higginsianin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCS(=O)CCCCC(=O)N(CCNC(=O)CCC(=O)N)CCNC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)CO)O)O)O)O</smiles> is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain.


The molecule <smiles>[H]C(=O)CCCNCCCNC(C)=O</smiles> <smiles>[H]C(=O)CCCNCCCNC(C)=O</smiles> is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>CN</smiles> is the simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. It has a role as a mouse metabolite. It is a primary aliphatic amine, a one-carbon compound and a member of methylamines. It is a conjugate base of a methylammonium.


The molecule <smiles>CCC#CC#CC#CC(=O)N</smiles> is a triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has a role as a metabolite. It is a triyne, a ynamide and a primary carboxamide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-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>C1[C@@H](OC2=C(C1=O)C(=CC3=C2[C@@H]4C[C@](O3)(OC5=CC(=CC(=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O</smiles> is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol.


The molecule <smiles>CC(C)[N+]([O-])=O</smiles> <smiles>CC(C)[N+]([O-])=O</smiles> is A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120degreeC). It has the role of xenobiotic . It has the role of polar aprotic solvent . It has the role of carcinogenic agent . It has the role of hepatotoxic agent . It is also related to or classified as secondary nitroalkane  .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)OC1</smiles> is a spirostanyl glycoside that is pennogenin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a spirostanyl glycoside, a 17alpha-hydroxy steroid, a beta-D-glucoside and a monosaccharide derivative. It derives from a pennogenin.


The molecule <smiles>N[NH-]</smiles> <smiles>N[NH-]</smiles> is hydrazinide. It is a conjugate acid of hydrazine-1,2-diide . It is a conjugate acid of hydrazine-1,1-diide . It is also related to or classified as nitrogen hydride .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-).


The molecule <smiles>C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is 4-CDP-2-C-methyl-D-erythritol 2-phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-) .   It is also related to or classified as nucleotide-alditol  . It is also related to or classified as alditol 4-phosphate , tetritol phosphate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid.


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)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</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)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</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-[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>CC(C)C12CCC(=C)C1C2</smiles> is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.


The molecule <smiles>NC(=O)CC(=O)C(O)=O</smiles> <smiles>NC(=O)CC(=O)C(O)=O</smiles> is A dicarboxylic acid monoamide that is  succinamic acid substituted by an oxo group at position 2. Its functional parent is succinamic acid . It is a conjugate acid of 2-oxosuccinamate . It is also related to or classified as oxo carboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>C=1(C(=O)OC2=CC(=CN=C2)Cl)C=3NC=CC3C=CC1</smiles> <smiles>C=1(C(=O)OC2=CC(=CN=C2)Cl)C=3NC=CC3C=CC1</smiles> is (5-Chloropyridin-3-yl) 1H-indole-7-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O</smiles> is A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. Its functional parent is (R)-lactate . It is also related to or classified as O-phospho-3-sulfolactate(4-)  . It is also related to or classified as carboxyalkyl phosphate oxoanion .


The molecule <smiles>C[C@]12CCC3=C([C@@H]1C(=O)C(=C2)Cl)C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4)Cl)Cl)CCl</smiles> is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is a 15-oxo steroid, a 7-oxo steroid, an androstanoid and a chlorinated steroid.


The molecule <smiles>CCC(CC(=O)O)O</smiles> is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid.


The molecule <smiles>Cc1cccc(O)c1C(O)=O</smiles> <smiles>Cc1cccc(O)c1C(O)=O</smiles> is A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has the role of plant metabolite . It has the role of Penicillium metabolite . Its functional parent is salicylic acid . It is a conjugate acid of 6-methylsalicylate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-isoleucine and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-serine.


The molecule <smiles>CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]</smiles> is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-).


The molecule <smiles>C1=CC=C2CN(C(C)=O)[C@H](C(OC3=CC(=CN=C3)Cl)=O)CC2=C1</smiles> <smiles>C1=CC=C2CN(C(C)=O)[C@H](C(OC3=CC(=CN=C3)Cl)=O)CC2=C1</smiles> is (5-Chloropyridin-3-yl) (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as alpha-amino acid ester  .


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


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=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]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-D-glucopyranuronic acid residue and an alpha-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as amino disaccharide .


The molecule <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> is tegaserod maleate. It has the role of serotonergic agonist . It is also related to or classified as maleate salt .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds.


The molecule <smiles>[C@@H]1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an optically active form of allantoin having (R)-(-)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.


The molecule <smiles>C1[C@H](NC(S1)CS(=O)(=O)O)C(=O)O</smiles> is a thiazolidinemonocarboxylic acid that is L-thioproline with a sulfomethyl group at position 2. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfonic acid and a thioproline. It derives from a L-thioproline.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.


The molecule <smiles>N[C@@H](CCCCNO)C(O)=O</smiles> <smiles>N[C@@H](CCCCNO)C(O)=O</smiles> is the N(6)-hydroxy derivative of L-lysine.  It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as hydroxy-L-lysine .


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)I)I)I</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@](C[C@H](C[C@@H](C1=O)C)O)(C)O)OC(=O)C(C)C)OC(=O)C2=C</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate.


The molecule <smiles>CC1=CC(=O)C2=C(C=C(C=C2O1)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a noreugenin.


The molecule <smiles>C[C@H](CC[C@@H](CC(=O)[O-])C(=C)C)O</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid.


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N(C)C</smiles> is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester.


The molecule <smiles>C[C@@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-alanine. It is also related to or classified as alanine zwitterion  .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C</smiles> is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-).


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-38302. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O</smiles> is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@H]3O)C=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has a role as an epitope.


The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> is conjugate base of 15-dehydro-prostaglandin I2. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine.


The molecule <smiles>NC1=NCC2N1c1ccccc1Cc1ccccc21</smiles> <smiles>NC1=NCC2N1c1ccccc1Cc1ccccc21</smiles> is A benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of anti-allergic agent . It has the role of ophthalmology drug .  It is also related to or classified as benzazepine  . It is also related to or classified as guanidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> is A L-ribopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-ribopyranose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OP(=O)(O)O</smiles> is a UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-).


The molecule <smiles>O=CNC1=C(OC(CN)CC1)OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N</smiles> <smiles>O=CNC1=C(OC(CN)CC1)OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N</smiles> is G-367 S1. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC</smiles> <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 13. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>OC[C@@H](OP(O)(O)=O)C(O)=O</smiles> <smiles>OC[C@@H](OP(O)(O)=O)C(O)=O</smiles> is A 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. 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 D-glyceric acid . It is a conjugate acid of 2-phosphonato-D-glycerate(3-) . It is also related to or classified as 2-phosphoglyceric acid  .


The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4S3)CC.[I-]</smiles> is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.


The molecule <smiles>CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has the role of fungal metabolite . It is also related to or classified as N(alpha)-methyl-L-histidines .


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CC[NH+]5C)OC)O)O)O)OC</smiles> is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine.


The molecule <smiles>O1C(OC(COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1C(OC(COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylglycerol that is 1-O-(D-glucosyl)glycerol in which the secondary hydroxy group of the glycerol moiety has been converted into the corresponding D-galactopyranoside. Its functional parent is D-galactopyranose . Its functional parent is 1-O-(D-glucosyl)glycerol . It is also related to or classified as glycosylglycerol .


The molecule <smiles>CCCCCCCCCCCCN1CC(OCC1C)C</smiles> is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.


The molecule <smiles>C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O</smiles> is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.


The molecule <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is N-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-38309. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It derives from a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-).


The molecule <smiles>CC[C@@H]([C@H](C)/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.


The molecule <smiles>CC1=C(C(=C(C=C1)C(=O)O)N)[O-]</smiles> is the conjugate base of 3-hydroxy-4-methylanthranilic acid. It is a hydroxybenzoate and an aminobenzoate. It derives from an anthranilate. It is a conjugate base of a 3-hydroxy-4-methylanthranilic acid.


The molecule <smiles>C(CCCC(O)=O)CCC\C=C/C=C/C(CCCCC)=O</smiles> <smiles>C(CCCC(O)=O)CCC\C=C/C=C/C(CCCCC)=O</smiles> is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is 13-HODE . It is a conjugate acid of 13-oxo-9Z,11E-ODE(1-) . It is also related to or classified as 13-oxo-9,11-octadecadienoic acid  .


The molecule <smiles>[H]C(=O)CCC[NH2+]CCCNC(C)=O</smiles> <smiles>[H]C(=O)CCC[NH2+]CCCNC(C)=O</smiles> is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OC(=O)COP(O)(O)=O</smiles> <smiles>OC(=O)COP(O)(O)=O</smiles> is the O-phospho derivative of glycolic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is glycolic acid . It is a conjugate acid of 2-phosphoglycolate . It is a conjugate acid of 2-phosphonatoglycolate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+).


The molecule <smiles>O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .


The molecule <smiles>[H]C(=O)CP(O)(O)=O</smiles> <smiles>[H]C(=O)CP(O)(O)=O</smiles> is A phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has the role of mouse metabolite . Its functional parent is acetaldehyde . Its functional parent is phosphonic acid . It is a conjugate acid of phosphonoacetaldehyde(1-) . It is also related to or classified as phosphonic acids .


The molecule <smiles>C(C(C(=O)O)N)OP(=O)(O)O</smiles> is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-).


The molecule <smiles>O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of D-erythro-isocitrate(3-) . It is also related to or classified as isocitric acid  .


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=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)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-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.


The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C</smiles> is a stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite. It is a stilbenoid, a member of resorcinols, an organic heterotricyclic compound and a cyclic ether. It derives from a vedelianin.


The molecule <smiles>C[C@@H]([NH3+])C(O)=O</smiles> <smiles>C[C@@H]([NH3+])C(O)=O</smiles> is an alaninium that is the conjugate acid of D-alanine. It has the role of human metabolite . It is a conjugate acid of D-alanine . It is also related to or classified as alaninium  .


The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)[C@H]2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin.


The molecule <smiles>OC1C=Cc2ccccc2C1O</smiles> <smiles>OC1C=Cc2ccccc2C1O</smiles> is A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is naphthalene-1,2-diol . It is also related to or classified as naphthalenediols , dihydronaphthalenes .


The molecule <smiles>C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C</smiles> is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.


The molecule <smiles>C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O</smiles> is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N=C=S</smiles> is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> is conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid. It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid anion .


The molecule <smiles>C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O</smiles> <smiles>C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O</smiles> is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a conjugate acid of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid , benzoate ester .


The molecule <smiles>COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=N3)NC4=CC=CC=C4F)C5CCCC5</smiles> is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[P+](=O)O</smiles> is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.


The molecule <smiles>CC(COP(=O)(O)O)O</smiles> is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).


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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.


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


The molecule <smiles>CCC(=O)C([O-])=O</smiles> <smiles>CCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as short-chain fatty acid anion  .


The molecule <smiles>[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.


The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).


The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38314. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C=C(C(/C=C(/C(=O)O)\O)=O)C=C(NCC2=CC=CC=C2)C1</smiles> <smiles>C=1C=C(C(/C=C(/C(=O)O)\O)=O)C=C(NCC2=CC=CC=C2)C1</smiles> is CHEMBL492571. It has the role of anticoronaviral agent . It is also related to or classified as aromatic amine .


The molecule <smiles>C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.


The molecule <smiles>N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O</smiles> is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. Its functional parent is histamine . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>C=1(C(=C(C=C(C1)Br)Br)O)Br</smiles> <smiles>C=1(C(=C(C=C(C1)Br)Br)O)Br</smiles> is A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has the role of fungicide . It has the role of marine metabolite . It has the role of environmental contaminant . It is also related to or classified as bromophenol .


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


The molecule <smiles>CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N</smiles> is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.


The molecule <smiles>Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> <smiles>Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> is A hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has the role of central nervous system depressant . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC=C(C=C1)NN.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.


The molecule <smiles>C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)N=C(NC3=O)[O-]</smiles> is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.


The molecule <smiles>CCCCCCC/C=C/C(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O</smiles> is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.


The molecule <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo-ETE anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C=1(C=CC=CC1)C=2C=C(C=CC2)O</smiles> <smiles>C=1(C=CC=CC1)C=2C=C(C=CC2)O</smiles> is A member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group. It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>[H]C(=O)CS(O)(=O)=O</smiles> <smiles>[H]C(=O)CS(O)(=O)=O</smiles> is sulfoacetaldehyde. It is a conjugate acid of sulfonatoacetaldehyde . It is also related to or classified as organosulfonic acid  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>C1=CC(=CC(=C1)O)C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.


The molecule <smiles>C1=C(C=CC(C2=CC=CC=C2)=C1)O</smiles> <smiles>C1=C(C=CC(C2=CC=CC=C2)=C1)O</smiles> is A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4. It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>C1CC(=O)NC(=O)[C@@H]1N2C(=O)C3=CC=CC=C3C2=O</smiles> is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)OC(=O)C)C)C)C(=CC)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)OC(=O)C)C)C)C(=CC)C</smiles> is Carneic acid E. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\C[NH+]2CCCC2)/C3=CC=CC=N3</smiles> is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.


The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38265. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.


The molecule <smiles>OC(=O)c1cc(oc(=O)c1)C(O)=O</smiles> <smiles>OC(=O)c1cc(oc(=O)c1)C(O)=O</smiles> is 2-oxo-2H-pyran-4,6-dicarboxylic acid. It is a conjugate acid of 2-oxo-2H-pyran-4,6-dicarboxylate . It is also related to or classified as pyrandicarboxylic acid .


The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCC(C)=O</smiles> <smiles>CCCCCCCCCC(C)=O</smiles> is A dialkyl ketone with methyl and nonyl as the two alkyl groups. It has the role of rodenticide . It has the role of plant metabolite . It is also related to or classified as dialkyl ketone  . It is also related to or classified as methyl ketone .


The molecule <smiles>C(C#N)NCC(=O)O</smiles> is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.


The molecule <smiles>COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O</smiles> is A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has the role of progestin . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 16alpha-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. 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)CO</smiles> is an alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1. It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O</smiles> is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate.


The molecule <smiles>NC(=O)CCC(=O)C([O-])=O</smiles> <smiles>NC(=O)CCC(=O)C([O-])=O</smiles> is 2-oxoglutaramate. It has the role of human metabolite . Its functional parent is glutaramate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O</smiles> is conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C=1C=2NC=CC2C=CC1C(=O)OC3=CN=CC(=C3)Cl</smiles> <smiles>C=1C=2NC=CC2C=CC1C(=O)OC3=CN=CC(=C3)Cl</smiles> is (5-Chloropyridin-3-yl) 1H-indole-6-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N</smiles> is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.


The molecule <smiles>C(CS)[C@@H](C(=O)O)N</smiles> is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion.


The molecule <smiles>C(=O)([O-])OP(=O)(O)[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.


The molecule <smiles>CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3</smiles> is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.


The molecule <smiles>C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N</smiles> is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.


The molecule <smiles>OC(=O)CCCC(=O)C(O)=O</smiles> <smiles>OC(=O)CCCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is adipic acid . It is a conjugate acid of 2-oxoadipate(2-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@H](NC(=O)NC1=O)C(=O)O</smiles> is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(C[C@H](O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(C[C@H](O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-).


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)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(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]benzenesulfonamide. 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)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 at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is an isocitrate(3-) that is the  conjugate base of L-erythro-isocitric acid. It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .


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


The molecule <smiles>[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 20-hydroxy-3-oxopregn-4-en-21-al.    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 20-hydroxy steroid , 21-oxo steroid .


The molecule <smiles>CC1=CC(=CC(=C1C(=O)CC2=CC(=CC(=O)O2)O)O)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.


The molecule <smiles>CC12C3=C(C(=C(C=C3CO)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C</smiles> is an organic heterotetracyclic compound that is 6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one substituted by hydroxy groups at positions 4, 7 and 8, a hydroxymethyl group position 1, methyl groups at positions 6 and 12 and methoxy groups at positions 3 and 9. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, a bridged compound, a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound, a polyphenol and a primary alcohol.


The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate.


The molecule <smiles>C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O</smiles> <smiles>C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O</smiles> is dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine.


The molecule <smiles>[O-]C(=O)CCC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has the role of geroprotector . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is glutarate(2-) . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>NC(CO)(CO)C(O)=O</smiles> <smiles>NC(CO)(CO)C(O)=O</smiles> is A serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is also related to or classified as aminodiol , serine derivative , dihydroxy monocarboxylic acid .


The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is 20-hydroxy-leukotriene E4. Its functional parent is leukotriene E4 . It is a conjugate acid of 20-hydroxy-leukotriene E4(1-) . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine thioether , amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\\CCO</smiles> is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate.


The molecule <smiles>CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br</smiles> is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an epidermal growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a ynamide, a member of bromobenzenes and a secondary carboxamide.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is an amino trisaccharide that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding N-acetyl-beta-D-glucosaminyl derivative. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)N4CCOCC4</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)N4CCOCC4</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65</smiles> is a organic heterotricyclic compound that is 5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole substituted at position 6 by a 1-naphthylcarbonyl group. It has a role as an analgesic, a neuroprotective agent and an apoptosis inhibitor. It is an organic heterotricyclic compound, a member of morpholines, a naphthyl ketone and a synthetic cannabinoid.


The molecule <smiles>CC(=O)C(C)(C)C(C)(C)C</smiles> <smiles>CC(=O)C(C)(C)C(C)(C)C</smiles> is A methylketone that is pentan-2-one substituted by methyl groups at positions 3, 3, 4 and 4. It is also related to or classified as methyl ketone .


The molecule <smiles>C([C@H](CSC(C(CCCCC)O)CCO)N)(=O)O</smiles> <smiles>C([C@H](CSC(C(CCCCC)O)CCO)N)(=O)O</smiles> is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CC(C)([C@@H](CC[C@@](CBr)(C(=C)Cl)Cl)Br)Cl</smiles> is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It is an organochlorine compound and an organobromine compound.


The molecule <smiles>CCC(C)N(CC(=O)NCC1=CC=C(C=C1)OC)C(=O)C2=CSN=N2</smiles> <smiles>CCC(C)N(CC(=O)NCC1=CC=C(C=C1)OC)C(=O)C2=CSN=N2</smiles> is N-butan-2-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of D-fructofuranose 2-phosphate. Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructofuranose 2-phosphate(2-) . It is also related to or classified as D-fructofuranose 2-phosphate  .


The molecule <smiles>CC(O)(P(O)(O)=O)P(O)(O)=O</smiles> <smiles>CC(O)(P(O)(O)=O)P(O)(O)=O</smiles> is A  1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has the role of antineoplastic agent . It has the role of chelator . It has the role of bone density conservation agent . It is a conjugate acid of etidronic acid(2-) . It is also related to or classified as 1,1-bis(phosphonic acid)  .


The molecule <smiles>CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F</smiles> is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[NH3+]CCC[NH3+]</smiles> <smiles>[NH3+]CCC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of trimethylenediamine . It is also related to or classified as alkane-alpha,omega-diammonium(2+) .


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC(OC)=C(O)C=C3</smiles> is 5,7,4'-Trihydroxy-3'-methoxy-6,8-di-C-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(CON(C1=O)CC2=C(C=C(C=C2)Cl)Cl)C</smiles> is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an oxazolidinone and a dichlorobenzene.


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate(2-)  .


The molecule <smiles>C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].[Na+]</smiles> is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac(1-).


The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC</smiles> <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC</smiles> is octadeca-9,11-dienoic acid. It is a conjugate acid of octadeca-9,11-dienoate . It is also related to or classified as conjugated linoleic acid .


The molecule <smiles>OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1OC</smiles> <smiles>OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1OC</smiles> is A 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has the role of Escherichia coli metabolite . It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol  .


The molecule <smiles>[C@H](C(=O)[O-])([NH3+])NC(=O)N</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 a tautomer of a (S)-2-ureidoglycine.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has the role of mouse metabolite . Its functional parent is octadecanoic acid . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/CC(=O)O</smiles> is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has a role as a metabolite. It derives from an (E)-glutaconic 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)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from an octadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=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 acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a myristoyl-CoA.


The molecule <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .