The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#1. Its functional parent is oscr#1 . It is a conjugate acid of oscr#1-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=CC(=CC=C1O)F</smiles> is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.


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


The molecule <smiles>CC(=CCC(CO)C(=C)C)C</smiles> is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a fragrance, a pheromone and a plant metabolite. It is a monoterpenoid and a primary alcohol.


The molecule <smiles>[H][Si]([H])([H])[H]</smiles> <smiles>[H][Si]([H])([H])[H]</smiles> is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is also related to or classified as silanes  . It is also related to or classified as mononuclear parent hydride .


The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A malonate ester resulting from the formal condensation of the 6-hydroxy group of trans-rhaponticin with the carboxy group of malonic acid. Its functional parent is trans-rhaponticin . It is a conjugate acid of 6-O-malonyl-trans-rhaponticin(1-) . It is also related to or classified as monomethoxybenzene , polyphenol , stilbenoid , malonate ester , O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a docosanoic acid.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[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](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)([O-])OP(=O)([O-])[O-])(CCCC2(C)C)C</smiles> is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol.


The molecule <smiles>CCCCOC(C)=O</smiles> <smiles>CCCCOC(C)=O</smiles> is the acetate ester of butanol. It has the role of metabolite . Its functional parent is butan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1</smiles> <smiles>CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of garomefrine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of garomefrine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is an alpha-L-Fucp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->6)-D-Glcp  .


The molecule <smiles>C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> <smiles>C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of bromhexine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O</smiles> is a member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of triazoles, a tertiary alcohol and a member of monochlorobenzenes.


The molecule <smiles>O1C(C(O)C(OC(=O)C)C(OC(=O)C)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(OC(=O)C)C(OC(=O)C)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 2'',3''-Diacetylcosmosiin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO</smiles> <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO</smiles> is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has the role of anticoagulant . It has the role of prodrug . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.5 (thrombin) inhibitor . Its functional parent is melagatran . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  .    It is also related to or classified as carboxamide  . It is also related to or classified as azetidines , secondary amino compound , amidoxime .


The molecule <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12</smiles> <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12</smiles> is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of deacetylipecoside . It is also related to or classified as organic cation .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#19. Its functional parent is oscr#19 . It is a conjugate acid of oscr#19-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.


The molecule <smiles>CC(C)(O)[C@@H](O)C(O)=O</smiles> <smiles>CC(C)(O)[C@@H](O)C(O)=O</smiles> is (R)-2,3-dihydroxy-3-methylbutanoic acid. It is a conjugate acid of (R)-2,3-dihydroxy-3-methylbutanoate . It is also related to or classified as 2,3-dihydroxy-3-methylbutanoic acid  .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> is A mannotetrose consisting of four alpha-D-mannopyranose residues linked by three (1->6) glycosidic bonds. It is also related to or classified as mannotetraose .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](OC(=O)C)C=C26)(C(O)(C)C)[H])[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](OC(=O)C)C=C26)(C(O)(C)C)[H])[H])C</smiles> is PC-M5'. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O</smiles> <smiles>C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O</smiles> is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as hydroxylamines , azetidines .


The molecule <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O</smiles> <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It is a conjugate acid of 18(R)-HEPE(1-) . It is also related to or classified as 18-HEPE  .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has a role as an animal metabolite and a histological dye. It is a tetrahydroxyanthraquinone, a monocarboxylic acid and a C-glycosyl compound. It is a conjugate acid of a carminate(2-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC</smiles> is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. It is a L-arginine ester, a sulfonamide, a methyl ester and a member of guanidines.


The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is L-2-succinylamino-6-oxoheptanedioate(3-). Its functional parent is pimelate(2-) . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C</smiles> is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthohumol.


The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl</smiles> <smiles>CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl</smiles> is A tetrapeptide composed of L-tyrosine, L-valine, L-alanine, and L-aspartic acid joined in sequence by peptide linkages and in which the amino terminus in substituted by an acetyl group and the carboxy terminus is substituted by a chloromethyl group. It has the role of neuroprotective agent . It has the role of nephroprotective agent . It has the role of EC 3.4.22.36 (caspase-1) inhibitor . Its functional parent is L-valine . Its functional parent is L-alanine . Its functional parent is L-aspartic acid . Its functional parent is N-acetyl-L-tyrosine . It is also related to or classified as organochlorine compound  . It is also related to or classified as tetrapeptide  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. Its functional parent is 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid . It is a conjugate acid of 3-oxodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H]</smiles> <smiles>O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H]</smiles> is (2R,3S,4R,5S)-2-[[(1S,3S,9S,12R,14S,17R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C)C</smiles> is a meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite and a protein kinase inhibitor. It is a meroterpenoid, a carbotricyclic compound and a monohydroxybenzoic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. Its functional parent is alpha-D-galactose . Its functional parent is N-acetyl-alpha-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)[O-]</smiles> is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.


The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It contains a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole nitrate.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C12=C(N=CC=N1)C=CC=C2C</smiles> <smiles>C12=C(N=CC=N1)C=CC=C2C</smiles> is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group. It is also related to or classified as quinoxaline derivative .


The molecule <smiles>Cl[C@@H]1[C@]2([C@@](C(OC3=C2C(=O)NC=4C3=CC=CC4)(C)C)(CC[C@]1(O)C)[H])[H]</smiles> <smiles>Cl[C@@H]1[C@]2([C@@](C(OC3=C2C(=O)NC=4C3=CC=CC4)(C)C)(CC[C@]1(O)C)[H])[H]</smiles> is Chloroaustralasine B. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C(COCCOCCOCCOCCOCCOCC=O)O</smiles> is a hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. It derives from a hexaethylene glycol.


The molecule <smiles>CC(=O)N(C)C</smiles> is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#18. Its functional parent is oscr#18 . It is a conjugate acid of oscr#18-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@@H](O)C(C)=O</smiles> <smiles>C[C@@H](O)C(C)=O</smiles> is (R)-acetoin. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as acetoin  .


The molecule <smiles>C1CC1C2=CC=C(C=C2)Br</smiles> is a member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of cyclopropanes.


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from nervonic acid. Its functional parent is (15Z)-tetracosenoic acid . It is a conjugate acid of N-nervonoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is a conjugate base of a XTP(3-).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. Its functional parent is 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid . It is a conjugate acid of 3-oxocholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)[O-])NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.


The molecule <smiles>CC1([C@H](C(=O)C2=C1NC3=C2C=CC(=C3)O)O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by hydroxy groups at positions 2 and 6, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a cyclic ketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC(=O)NCCCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine.


The molecule <smiles>C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> <smiles>C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-]</smiles> is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pyridoxal 5'-phosphate.


The molecule <smiles>O=C1N(C(CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C</smiles> <smiles>O=C1N(C(CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C</smiles> is Enduracyclinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A kaempferol O-glucoside that is  kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of kaempferol 7-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[H][C@@]1([C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]31C)C(=O)OC</smiles> <smiles>[H][C@@]1([C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]31C)C(=O)OC</smiles> is A meroterpenoid with formula C26H38O5 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , meroterpenoid .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(CCCCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It derives from a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of (E)-2-benzylidenesuccinyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)NCCO)O)O</smiles> is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.


The molecule <smiles>C([C@@H](C(=O)CO)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a L-erythrulose 4-phosphate.


The molecule <smiles>OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C(CC2)C=5C=CC(OC5)=O)C</smiles> <smiles>OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C(CC2)C=5C=CC(OC5)=O)C</smiles> is 5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C</smiles> <smiles>O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C</smiles> is Piperenol C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)C[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>OC(=O)C[C@@H](Cc1ccccc1)C(O)=O</smiles> is the (R)-enantiomer of 2-benzylsuccinic acid. It has the role of xenobiotic metabolite . It is also related to or classified as 2-benzylsuccinic acid  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an oleic acid.


The molecule <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is 3'',4''-Diacetylafzelin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)(CC[C@@]2(C5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)(CC[C@@]2(C5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]</smiles> is Phenylalanine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O</smiles> <smiles>O[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycoside  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(CO)O)O)O)O)O</smiles> is a D-galactosylglycerol that is beta-D-glucopyranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#17. Its functional parent is oscr#17 . It is a conjugate acid of oscr#17-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.


The molecule <smiles>C/C(=C/1\\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/[O-]</smiles> is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid.


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C</smiles> is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has the role of epitope . Its functional parent is ecgonine methyl ester . It is also related to or classified as methyl ester  . It is also related to or classified as tropane alkaloid , phosphonic ester .


The molecule <smiles>COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O</smiles> is cobalt-precorrin-5A. It is a conjugate acid of cobalt-precorrin-5A(7-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1</smiles> is A tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .


The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@@H]1C(=C(C(=O)O1)O)O)O</smiles> is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-).


The molecule <smiles>O(CCCCCCCCCCCC)CCOCCOCCOCCO</smiles> <smiles>O(CCCCCCCCCCCC)CCOCCOCCOCCO</smiles> is Tetraethylene glycol monododecyl ether. It is also related to or classified as poly(ethylene glycol)  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>[H+].COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)[O-]</smiles> is an organoammonium sulfate salt and an azaheterocycle sulfate salt. It has a role as a P2Y12 receptor antagonist, a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel.


The molecule <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 3'',4''-Diacetylcosmosiin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>CC[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (R)-enantiomer of 2-ethylmalic acid. Its functional parent is succinic acid . It is a conjugate acid of (R)-2-ethylmalate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:5 inw hich teh acyl groups specified at positions 1 and 2 are octadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an octadecanoic acid.


The molecule <smiles>[O-]C(=O)c1ccccc1I</smiles> <smiles>[O-]C(=O)c1ccccc1I</smiles> is an iodobenzoate with a single iodo substituent placed at the 2-position.  It is also related to or classified as 2-halobenzoate  . It is also related to or classified as iodobenzoate .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , carbohydrate acid derivative , alpha,beta-unsaturated monocarboxylic acid .


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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)CO)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. It derives from a ganglioside GM2 (18:0).


The molecule <smiles>O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is 2'',4''-Diacetylafzelin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide consisting of N-acetyl-alpha-D-galactosamine carrying two individual N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl tetrasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.


The molecule <smiles>C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CC2=CNC3=C2C=CC=C3</smiles> <smiles>C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CC2=CNC3=C2C=CC=C3</smiles> is A tripeptide composed of L-arginine, L-tryptophan and L-proline joined in sequence by peptide linkages. Its functional parent is L-arginine . Its functional parent is L-tryptophan . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


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


The molecule <smiles>C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl</smiles> is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid. Its functional parent is chenodeoxycholic acid . It is a conjugate acid of 3-oxochenodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has the role of Daphnia magna metabolite . It is a conjugate acid of tryptophanate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid , aminoalkylindole .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-N-acetyl-D-galactosamine 4,6-bissulfate. Its functional parent is UDP-N-acetyl-D-galactosamine . It is a conjugate acid of UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) . It is also related to or classified as nucleotide-sugar sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dotriacontanoate.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#16. Its functional parent is oscr#16 . It is a conjugate acid of oscr#16-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is 2-methylcrotonoyl-CoA. Its functional parent is but-2-enoyl-CoA . Its functional parent is tiglic acid . It is a conjugate acid of 2-methylcrotonoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA .


The molecule <smiles>CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C</smiles> is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C2=CC=CC=C2)[C@H](CC)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C2=CC=CC=C2)[C@H](CC)C</smiles> is (3Z,6S)-3-benzylidene-6-(2S-but-2-yl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC1C2C3C(C(CC3)C(CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)(CCC2C5(C(C1)CC(O)CC5)C)C</smiles> <smiles>OC1C2C3C(C(CC3)C(CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)(CCC2C5(C(C1)CC(O)CC5)C)C</smiles> is Putative Chenodeoxycholic acid Phenylalanine conjugate. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>[H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C</smiles> <smiles>[H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C</smiles> is an (18)F radiopharmaceutical which is used as a radioactive diagnostic agent for positron emission tomography (PET) of prostate-specific membrane antigen positive lesions in men with prostate cancer. It has the role of radioactive imaging agent . It is also related to or classified as gallium molecular entity , (18)F radiopharmaceutical .


The molecule <smiles>OC1=C(O)C=C2[NH2+][C@@H](CC2=C1)C([O-])=O</smiles> <smiles>OC1=C(O)C=C2[NH2+][C@@H](CC2=C1)C([O-])=O</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of leucodopachrome; Major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=[NH+]5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C4CCC(=O)[O-])CC(=O)[O-])C)(C)CCC(=O)[O-])CC(=O)[O-]</smiles> is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](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](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@H](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](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 branched amino heptasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by a beta-D-xylopyranosyl residue and an N-acetyl-beta-D-glucopyranosaminyl-(1->2)-alpha-D-mannopyranosyl group respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is Isoswertisin 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (S,Z)-3-hydroxydodec-5-enoyl-CoA(4-). It is also related to or classified as medium-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O</smiles> is amcinonide. It has the role of anti-inflammatory drug . It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 20-oxo steroid , fluorinated steroid , corticosteroid , spiroketal .


The molecule <smiles>C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> <smiles>C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is heptaanion of precorrin-3A. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)/C(=C\\C=C\\C(=O)C(=O)O)/O</smiles> is penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an enone, an enol, an aromatic ketone and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoic acid.


The molecule <smiles>CCCCCCCCCCCCOC(=O)C=C</smiles> <smiles>CCCCCCCCCCCCOC(=O)C=C</smiles> is an acrylate ester obtained by the formal condensation of the hydroxy group of dodecan-1-ol with the carboxy group of acrylic acid. It has the role of pheromone . It has the role of animal metabolite . Its functional parent is acrylic acid . Its functional parent is dodecan-1-ol . It is also related to or classified as acrylate ester .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-L-fucopyranoside. It derives from an alpha-D-galactose.


The molecule <smiles>CC1=CC(=O)C2=C(C=C(C=C2O1)OC)O</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. Its functional parent is coenzyme A . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CC(=O)O[C@H]1[C@H](C[C@@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)O</smiles> is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has a role as an antiviral agent and a plant metabolite. It is a bridged compound, a benzoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, an oxacycle and a tertiary alcohol.


The molecule <smiles>O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(O)C(OC4=CC=C(C=C4)C2O)=C3)C)CC5=CC=C(OC)C=C5</smiles> <smiles>O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(O)C(OC4=CC=C(C=C4)C2O)=C3)C)CC5=CC=C(OC)C=C5</smiles> is bouvardin. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1C(=CC(C(C1)=O)=[N+]=N)C(=O)[O-]</smiles> <smiles>C=1C(=CC(C(C1)=O)=[N+]=N)C(=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzoates , diazo compound .


The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@H](O)[C@@H](O)[C@H]2O</smiles> <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@H](O)[C@@H](O)[C@H]2O</smiles> is A trisaccharide consisting of beta-L-fucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@@H](C/C=C/CC/C=C/C=C\\C[C@H](/C(=C\\C=C(/C)\\C(=O)O)/C)OC)/C=C/C(=C\\C(=O)O)/CC(=O)O</smiles> is a tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It has a role as an apoptosis inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, a toxin and an ATP/ADP translocase inhibitor. It is a tricarboxylic acid and an ether.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Chrysoeriol 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2.[Na+]</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of (S)-haloxyfop with 1 mol eq. of sodium hydride. The agrochemical herbicide haloxyfop-sodium is an equimolar mixture of (S)-haloxyfop-sodium and its enantiomer. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H](/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)[C@H](C)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 antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.


The molecule <smiles>CC(=N)C(=O)O</smiles> is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of a 2-iminopropanoate. It is a tautomer of a 2-aminoacrylic acid, a 2-ammonioprop-2-enoate and a 2-iminopropionic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#15. Its functional parent is oscr#15 . It is a conjugate acid of oscr#15-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O</smiles> is A dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. Its functional parent is linoleic acid . It is a conjugate acid of 7(S),8(S)-DiHODE(1-) . It is also related to or classified as dihydroxy monocarboxylic acid , octadecanoid .


The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is altraric acid of L-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a L-altrarate(1-). It is an enantiomer of a D-altraric acid.


The molecule <smiles>O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)NC(CCC(O)=O)C(O)=O)C)(CC[C@@]2(C4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)NC(CCC(O)=O)C(O)=O)C)(CC[C@@]2(C4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Glutamate conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC(O)=O</smiles> is Formononetin 7-(6''-malonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)O</smiles> <smiles>C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)O</smiles> is (21S)-21-acetyl-1-hydroxy-apo-melianone.  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#10-CoA; major species at pH 7.3. It is a conjugate base of an oscr#10-CoA.


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2.[Na+]</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of haloxyfop-P with 1 mol eq. of sodium hydride. It is also related to or classified as organic sodium salt .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine  5'-diphosphate; major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of a sphinga-4E,8E-dienine.


The molecule <smiles>NC(=O)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1</smiles> <smiles>NC(=O)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1</smiles> is (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as acrylamides , furans , C-nitro compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)O)C(=O)O)Br</smiles> is a 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position. It is an organobromine compound, a monocarboxylic acid and a monohydroxyanthraquinone.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as stearoyl, arachidonoyl and oleoyl respectively. It derives from an oleic acid, an arachidonic acid and an octadecanoic acid.


The molecule <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1)C2=C(OC)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O</smiles> <smiles>O1C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1)C2=C(OC)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O</smiles> is [4,5-Diacetyloxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-3-yl] acetate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC/C(/[H])=C(/[H])\CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCC/C(/[H])=C(/[H])\CCCCCCCCCCCCCCCCC</smiles> is (Z)-pentacos-7-ene. It has the role of pheromone . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C=3C=C(OC4OC(C(O)C(O)C4O)CO)C=C(O)C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C=3C=C(OC4OC(C(O)C(O)C4O)CO)C=C(O)C3)CO</smiles> is Piceatannol 3,4'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C</smiles> is a sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has a role as a plant metabolite. It is a bridged compound and a sesquiterpene.


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)/C=C\C4=CC(O)=CC(O)=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)/C=C\C4=CC(O)=CC(O)=C4)CO</smiles> is Resveratrol 4'-(2-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(O)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(O)=O)C)C=C2</smiles> is A monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group.    It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , pyridines , aromatic ether .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 4-chloro-N-[(3S,9S,10S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#14-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O</smiles> is a monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has a role as a human xenobiotic metabolite, a drug metabolite and a human urinary metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea, a member of benzoic acids and a monocarboxylic acid. It derives from a torasemide.


The molecule <smiles>COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)OCO2</smiles> is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of benzodioxoles.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F</smiles> is A  fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 2-fluorobenzoic acid . It is also related to or classified as fluorobenzoyl-CoA .


The molecule <smiles>CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+]4(CCCC4)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is a member of phenothiazines, a tertiary carboxamide and a quaternary ammonium ion.


The molecule <smiles>CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]</smiles> is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.


The molecule <smiles>O(C1=C(O)C=C(CC[NH3+])C=C1OC)C</smiles> <smiles>O(C1=C(O)C=C(CC[NH3+])C=C1OC)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C</smiles> is Rhamnetin 3-(4-rhamnosylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17. An intermediate of specialised proresolving mediators. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate.


The molecule <smiles>OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O</smiles> is A 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has the role of human metabolite . It is also related to or classified as 2',3'-cyclic nucleotide(1-)  .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(O)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(O)=O)C)C=C2</smiles> is A 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of (S)-haloxyfop(1-) . It is also related to or classified as 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid  .


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-[(3R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#14. Its functional parent is oscr#14 . It is a conjugate acid of oscr#14-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-octadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>NCCc1ccc(O)c(O)c1</smiles> <smiles>NCCc1ccc(O)c(O)c1</smiles> is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has the role of beta-adrenergic agonist . It has the role of sympathomimetic agent . It has the role of cardiotonic drug . It has the role of dopaminergic agent . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as catecholamine  .


The molecule <smiles>CS(=O)(=O)[O-]</smiles> is a 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is a conjugate base of a methanesulfonic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the primary amino function of indol-3-ylmethylamine; major species at pH 7.3. It is a conjugate acid of an indol-3-ylmethylamine.


The molecule <smiles>[O-]SS[O-]</smiles> <smiles>[O-]SS[O-]</smiles> is disulfanediolate(2-). It is also related to or classified as sulfur oxoanion , sulfur oxide , inorganic disulfide .


The molecule <smiles>O1C2=C(C(OC)=CC=C2)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C2=C(C(OC)=CC=C2)C(=O)C=C1C3=CC=CC=C3</smiles> is 5-Methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>OC1=C(O)C=C2NC(CC2=C1)C([O-])=O</smiles> <smiles>OC1=C(O)C=C2NC(CC2=C1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5,6-dihydroxyindoline-2-carboxylic acid, resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. It is a medium-chain fatty acyl-CoA, a trans-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-dec-3-enoic acid. It is a conjugate acid of a trans-dec-3-enoyl-CoA(4-).


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of (S)-haloxyfop. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO</smiles> is 5-Hydroxy-2-(4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\\C)\\C</smiles> is a C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a biological pigment and a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a tetrol.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C</smiles> is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has a role as a cofactor, a bacterial metabolite and a biological pigment. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.


The molecule <smiles>C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> <smiles>C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as triterpenoid  .


The molecule <smiles>FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1</smiles> <smiles>FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1</smiles> is an organofluorine compound that is 1,3,5,2,4,6-triazatriphosphinine substituted by 2,2,3,3-tetrafluoropropoxy groups at positions 2, 2, 4, 4, 6, and 6. Its functional parent is 1,3,5,2,4,6-triazatriphosphinine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a hexasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(O)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(O)=O)C)C=C2</smiles> is A 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has the role of agrochemical . It has the role of phenoxy herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is a conjugate acid of haloxyfop-P(1-) . It is also related to or classified as 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid  .


The molecule <smiles>CC[C@](C)([C@H](C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C/C=C/1\\[C@H](C(=O)N=C1/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycoerythrobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycoerythrobilin.


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 19-(4-hydroxyphenyl)nonadecanoic acid. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-).


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3C(=O)C4=C(OC3)C(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4O)C=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3C(=O)C4=C(OC3)C(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4O)C=C2)CO</smiles> is Isotectorigenin 4'-glucoside 7-rhamnoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-(2-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. 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=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid and a linoleic acid.