The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@H](O4)CO)O)O</smiles> is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myricetin.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C3C(OC(=CC3=O)C4=CC(OC)=C(O)C(OC)=C4)=CC(OC)=C2OC)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C3C(OC(=CC3=O)C4=CC(OC)=C(O)C(OC)=C4)=CC(OC)=C2OC)C</smiles> is 6-Hydroxytricetin 6,7,3',5'-tetramethyl eter 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodohydroceramide having a 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol.


The molecule <smiles>Nc1ccc(C(O)=O)c(O)c1</smiles> <smiles>Nc1ccc(C(O)=O)c(O)c1</smiles> is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has the role of antitubercular agent . Its functional parent is salicylic acid . It is a conjugate acid of 4-aminosalicylate(1-) .  It is also related to or classified as phenols  . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O</smiles> is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline.


The molecule <smiles>[H][P+]([H])[H]</smiles> <smiles>[H][P+]([H])[H]</smiles> is trihydridophosphorus(.1+). It is also related to or classified as phosphorus hydride , inorganic radical cation .


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)CO)C=C4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)CO)C=C4)CC3)C)C</smiles> is Blazeispirol E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCOC1=CC=C(C=C1)N2C(S(=O)(=O)C(=CC3=CC(=C(C=C3)OC)O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]</smiles> <smiles>CCOC1=CC=C(C=C1)N2C(S(=O)(=O)C(=CC3=CC(=C(C=C3)OC)O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]</smiles> is 3-(4-ethoxyphenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,1-dioxo-1,3-thiazolidin-4-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodohydroceramide having a 3-deoxy-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycodihydroceramide  .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide.


The molecule <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> is (2-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(O)(C)C)C)C)O)C</smiles> <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(O)(C)C)C)C)O)C</smiles> is 13-epi-higginsianin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(OP(=O)(O)O)[C@H](NC(=O)C)[C@@H](O[C@@H](C(O)=O)C)[C@@H]([C@H](O1)CO)O</smiles> <smiles>[C@@H]1(OP(=O)(O)O)[C@H](NC(=O)C)[C@@H](O[C@@H](C(O)=O)C)[C@@H]([C@H](O1)CO)O</smiles> is A member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. Its functional parent is N-acetyl-alpha-D-muramic acid . It is a conjugate acid of N-acetyl-alpha-D-muramate 1-phosphate(3-) . It is also related to or classified as muramic acids , carbohydrate phosphate .


The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3. It is a conjugate base of a rigosertib.


The molecule <smiles>c1ncncn1</smiles> <smiles>c1ncncn1</smiles> is 1,3,5-triazine.  It is also related to or classified as triazine  . It is also related to or classified as 1,3,5-triazines .


The molecule <smiles>O=C(NCCC(O)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCC)CC(O)C(N)C(C)C</smiles> <smiles>O=C(NCCC(O)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCC)CC(O)C(N)C(C)C</smiles> is Zeamine I. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=CC=C3</smiles> is benzenesulfonic acid [4-[[[2-(4-chlorophenoxy)-1-oxoethyl]hydrazinylidene]methyl]-2-ethoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. Its functional parent is alpha-D-glucose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CCC3C=C2)C4=C(OC5OC(C(O)C(O)C5O)CO)C=C(OC)C=C4)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CCC3C=C2)C4=C(OC5OC(C(O)C(O)C5O)CO)C=C(OC)C=C4)CC=C(C)C)CO</smiles> is 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC[NH+](CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.[Cl-]</smiles> is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden.


The molecule <smiles>CCCCC\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>CCCCC\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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid. Its functional parent is coenzyme A . It is a conjugate acid of (2E,4Z)-deca-2,4-dienoyl-CoA(4-) .  It is also related to or classified as (2E,4Z)-dienoyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)O</smiles> is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate.


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (7S,9R,1'S,2'S,3'S,4'R,5'R)-andicoquinone C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1C(C2=C(OC)C=CC(OC)=C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> <smiles>O1C(C2=C(OC)C=CC(OC)=C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-7,2',5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(Cl)(Cl)Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162℃) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has a role as a non-polar solvent.


The molecule <smiles>CCC(O)CC\C=C/C=C/C(O)=O</smiles> <smiles>CCC(O)CC\C=C/C=C/C(O)=O</smiles> is A polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer).   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotetraose in which the four D-galactose units are connected by three beta-(1->6)-linkages. It is also related to or classified as galacotetraose .


The molecule <smiles>C=1C=C(C=CC1)OC(=O)CCCCCCCCC#CI</smiles> <smiles>C=1C=C(C=CC1)OC(=O)CCCCCCCCC#CI</smiles> is Phenyliodoundecynoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C(=O)OC</smiles> is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a L-lysinium(1+). It is a conjugate acid of a N(alpha)-acetyl-L-lysine methyl ester.


The molecule <smiles>CCOCCCO</smiles> is a hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a member of propan-1-ols and a hydroxyether.


The molecule <smiles>O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has the role of nutraceutical . It has the role of reducing agent . It has the role of anti-anaemic agent . It is also related to or classified as iron molecular entity , hydrate .


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


The molecule <smiles>CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(O)=O</smiles> <smiles>CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>SC([S-])=S</smiles> <smiles>SC([S-])=S</smiles> is hydrogen trithiocarbonate. It is a conjugate acid of trithiocarbonate . It is also related to or classified as thiocarbonyl compound .


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is also related to or classified as D-idofuranose  .


The molecule <smiles>C#CC#CC#C/C=C/C=O</smiles> is an enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has a role as a metabolite.


The molecule <smiles>CC1=NC=C(C(=C1O)CN)COP(=O)(O)O</smiles> is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6 phosphate, an aminoalkylpyridine, a monohydroxypyridine and a member of methylpyridines. It derives from a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-).


The molecule <smiles>CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]</smiles> <smiles>CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]</smiles> is A  guanidinium ion that is the conjugate acid of blasticidin S. It is a conjugate acid of blasticidin S . It is also related to or classified as guanidinium ion  . It is also related to or classified as antibiotic antifungal agent .


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC[NH3+])C(=O)O1</smiles> <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC[NH3+])C(=O)O1</smiles> is an organic cation obtained by the protonation of the amino group of FR901469. It is a conjugate acid of FR901469 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12</smiles> is zotepine. It has the role of serotonergic drug . It has the role of alpha-adrenergic drug . It has the role of second generation antipsychotic . It is also related to or classified as dibenzothiepine , tertiary amino compound .


The molecule <smiles>C[N+](C)(C)CCOS(O)(=O)=O</smiles> <smiles>C[N+](C)(C)CCOS(O)(=O)=O</smiles> is choline hydrogen sulfate. It is a conjugate acid of choline sulfate .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as choline sulfates .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin I.


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


The molecule <smiles>CCCCCCC1CC1CCCCCCCCCC(=O)O</smiles> is a C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is a carbocyclic fatty acid, a saturated fatty acid and a long-chain fatty acid.


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA . It has the role of human metabolite .  It is also related to or classified as 3-methyl fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of acetoacetyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxoacyl-CoA(4-)  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has the role of metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as sapogenin  . It is also related to or classified as 17alpha-hydroxy steroid , oxaspiro compound , organic heterohexacyclic compound .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2C(OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@@H]5OC([C@@H](O)C(O)C5O)CO</smiles> <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2C(OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@@H]5OC([C@@H](O)C(O)C5O)CO</smiles> is Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CCN(C1)C(=O)CN2C(=O)C(=CC3=CNC4=C3C=C(C=C4)Br)SC2=O</smiles> <smiles>C1CCN(C1)C(=O)CN2C(=O)C(=CC3=CNC4=C3C=C(C=C4)Br)SC2=O</smiles> is 5-[(5-bromo-1H-indol-3-yl)methylidene]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]thiazolidine-2,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F</smiles> is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane.


The molecule <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OCCOCCO)C=CC=C1)C2=C(C(=O)OCCOCCOC(=O)C3=C(C(=O)OC)C=CC=C3)C=CC=C2</smiles> <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OCCOCCO)C=CC=C1)C2=C(C(=O)OCCOCCOC(=O)C3=C(C(=O)OC)C=CC=C3)C=CC=C2</smiles> is Cochphthester C. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(O)CC(C)(C)O</smiles> <smiles>CC(O)CC(C)(C)O</smiles> is A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane). It is also related to or classified as glycol  .


The molecule <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC=NO</smiles> <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC=NO</smiles> is major microspecies at pH 7.3. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins Falpha that is latanoprost free acid with a double bond at position 13. It has a role as a metabolite. It derives from a latanoprost free acid.


The molecule <smiles>COC(=O)C1=C2C(=O)C3=C(OC2=C(O)C(OC)=C1)C=C(C)OC3</smiles> <smiles>COC(=O)C1=C2C(=O)C3=C(OC2=C(O)C(OC)=C1)C=C(C)OC3</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by methyl, hydroxy, methoxy, methoxycarbonyl, and oxo groups at positions 3, 6, 7, 9 and 10, respectively. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone .


The molecule <smiles>O=C1NC(C(=O)NC1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)/C=C(/CCO)\C</smiles> <smiles>O=C1NC(C(=O)NC1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)/C=C(/CCO)\C</smiles> is Dimerumic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin E2 . It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. It is a sterol, a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a typhasterol.


The molecule <smiles>[O-]C(=O)CC(Cl)C(=O)C(Cl)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(Cl)C(=O)C(Cl)C([O-])=O</smiles> is an oxo dicarboxylate that is the conjugate base of 2,4-dichloro-3-oxoadipic acid arising from the deprotonation of the two carboxy groups. Major microspecies at pH 7.3. Its functional parent is adipate(2-) . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> is LSM-38198. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=O)NC(=S)N1)CCC(=O)OC</smiles> <smiles>CC1=C(C(=O)NC(=S)N1)CCC(=O)OC</smiles> is 3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid methyl ester. It is also related to or classified as methyl ester  . It is also related to or classified as pyrimidone , pyrimidinethione .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[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]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[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]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[S-2]</smiles> is a divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is a conjugate base of a hydrosulfide.


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


The molecule <smiles>O=C(O[C@H](CO)COP(=O)(O)OCCN)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> <smiles>O=C(O[C@H](CO)COP(=O)(O)OCCN)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. Its functional parent is 11(R)-HETE . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-]</smiles> is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a N(3)-oxalyl-L-2,3-diaminopropionic acid.


The molecule <smiles>C=1(C(C)=CC=CC1C)NC(CC23N(CCC2)CCC3)=O.Cl.O.C=1(C(=CC=CC1C)C)NC(CC23N(CCC2)CCC3)=O.Cl</smiles> <smiles>C=1(C(C)=CC=CC1C)NC(CC23N(CCC2)CCC3)=O.Cl.O.C=1(C(=CC=CC1C)C)NC(CC23N(CCC2)CCC3)=O.Cl</smiles> is Pilsicainide hydrochloride. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)CC(=O)CC(=O)C([O-])=O</smiles> <smiles>CC(=O)CC(=O)CC(=O)C([O-])=O</smiles> is 2,4,6-trioxoheptanoate. Its functional parent is heptanoate . It is also related to or classified as trioxo monocarboxylic acid anion .


The molecule <smiles>CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2CC2)C(=O)C3=CSN=N3</smiles> <smiles>CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2CC2)C(=O)C3=CSN=N3</smiles> is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-cyclopropyl-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has the role of xenobiotic . It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as cyclic ketal , conazole fungicide , triazole fungicide , triazoles .


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


The molecule <smiles>C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-]</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1</smiles> is A steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has the role of metabolite .   It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , hydroxy steroid .


The molecule <smiles>COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O</smiles> <smiles>COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as flavonoid oxoanion .


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


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroxy fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a 5-hydroperoxy-15-HETE.


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4</smiles> is LSM-38199. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1(C)C(O)=CC(=O)C=C1O</smiles> <smiles>CC1(C)C(O)=CC(=O)C=C1O</smiles> is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>OC(=O)CCCCCC(=O)C(O)=O</smiles> <smiles>OC(=O)CCCCCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2. Its functional parent is suberic acid . It is a conjugate acid of 2-oxosuberate(2-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1O</smiles> <smiles>OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1O</smiles> is A 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has the role of Escherichia coli metabolite . It is also related to or classified as 3-(all-trans-polyprenyl)benzene-1,2-diol .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).


The molecule <smiles>C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO</smiles> <smiles>C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HPETE(1-)  . It is also related to or classified as HPETE anion .


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)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)OC)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. It is a sialotriaosylceramide and a methyl ester. It derives from a ganglioside GM2 (18:0).


The molecule <smiles>S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O</smiles> <smiles>S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O</smiles> is {[4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy}sulfonic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[O-]</smiles> <smiles>C[O-]</smiles> is an organic anion that is the conjugate base of methanol. It has the role of human metabolite . It is also related to or classified as organic anion .


The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2</smiles> <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2</smiles> is A member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has the role of metabolite . It has the role of pesticide . It has the role of antineoplastic agent .   It is also related to or classified as rotenones  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CCO)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CCO)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O</smiles> is Naquihexcin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[Zn++].CC([O-])=O.CC([O-])=O</smiles> <smiles>[Zn++].CC([O-])=O.CC([O-])=O</smiles> is an acetate salt in which the cationic component is zinc(2+). It has the role of astringent . It is also related to or classified as zinc molecular entity , acetate salt .


The molecule <smiles>CCC[C@H]1CCCCN1C</smiles> <smiles>CCC[C@H]1CCCCN1C</smiles> is A piperidine that is (+)-coniine bering an N-methyl substituent. It is also related to or classified as piperidines .


The molecule <smiles>CC(C)(C)OC(=O)N[C@H](C1=CC(=C(C(=C1)Cl)O)Cl)C(=O)N[C@H](C2=CC(=C(C(=C2)I)O)I)C(=O)OC</smiles> is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.


The molecule <smiles>OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O</smiles> <smiles>OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has the role of antifungal agent . It has the role of antimalarial . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It has the role of EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor . It is also related to or classified as hydroxy-1,4-naphthoquinone , monochlorobenzenes .


The molecule <smiles>O=C1OC(CCCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> <smiles>O=C1OC(CCCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Undecyltyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HETE(1-)  .


The molecule <smiles>COC(=O)C(CC(=O)O)O</smiles> is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is a 3-hydroxy carboxylic acid and a carboxylic ester.


The molecule <smiles>C1[C@](NCC1=O)(C(O)=O)[H]</smiles> <smiles>C1[C@](NCC1=O)(C(O)=O)[H]</smiles> is the L-enantiomer of  4-oxoproline. It is also related to or classified as 4-oxoproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O</smiles> is 1-Hydroxyhexane-1,2,6-tricarboxylate. It is a conjugate acid of (-)-threo-isotrihomocitrate(3-) . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has the role of metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>[Na+].[Na+].[O-]C(=O)CC([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]C(=O)CC([O-])=O</smiles> is the organic sodium salt formed between sodium and malonic acid (molar ratio 2:1). It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)[O-]</smiles> is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O</smiles> <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O</smiles> is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has the role of mouse metabolite . It is a conjugate acid of 11(S)-HETE(1-) . It is also related to or classified as 11-HETE  .


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is a purine ribonucleoside 5'-diphosphate and an adenosine 5'-phosphate. It derives from an ADP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-).


The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC</smiles> <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14. It is also related to or classified as icosatetraenoic acid  .


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)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[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)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[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 any cholestenoic acid. It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3</smiles> <smiles>COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3</smiles> is 3-[5-[anilino(oxo)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as lactam  .  It is also related to or classified as macrocycle  . It is also related to or classified as aminoglycoside .


The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide comprised of four D-xylose residues connected by beta(1->4) linkages. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.


The molecule <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion , icosanoid anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28.


The molecule <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has the role of antimicrobial agent . It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>OCCC[N+]([O-])=O</smiles> <smiles>OCCC[N+]([O-])=O</smiles> is the nitro compound formed from propan-1-ol by nitration at C-3. Its functional parent is propan-1-ol . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(C)C)n1</smiles> <smiles>CCNc1nc(Cl)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>[Na+].[H]C([O-])=O</smiles> <smiles>[Na+].[H]C([O-])=O</smiles> is an organic sodium salt which is the monosodium salt of formic acid. It has the role of buffer . It has the role of astringent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O</smiles> <smiles>C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(COC[C@@H](C(=O)O)N)N</smiles> is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo-ETE anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C</smiles> <smiles>C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C</smiles> is A member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , polycyclic olefin .


The molecule <smiles>CC(C)CC(=O)C1=C([C@@]([C@H](C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O</smiles> is a cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has a role as a plant metabolite. It is an enol, an enone, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4</smiles> <smiles>CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is 2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4,5-diphenyl-2-thiazolyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1</smiles> is an enantiomer of pinoresinol having (-)-1R,3aS,4R,6aS-configuration. It has the role of plant metabolite . It is also related to or classified as pinoresinol .


The molecule <smiles>O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C</smiles> <smiles>O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C</smiles> is Hookerianin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[Mg++].CC([O-])=O.CC([O-])=O</smiles> <smiles>[Mg++].CC([O-])=O.CC([O-])=O</smiles> is the magnesium salt of acetic acid. Its functional parent is acetic acid . It is also related to or classified as magnesium salt .


The molecule <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C</smiles> <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C</smiles> is 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2O)C(=O)O)O)O)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid.


The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2</smiles> <smiles>OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2</smiles> is A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer. It has the role of radioopaque medium . It has the role of fluorescent dye .   It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , organic heterotricyclic compound , hydroxy monocarboxylic acid , xanthene dye , cyclic ketone .


The molecule <smiles>CC(C)(C)OC</smiles> is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(C)=CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(C)=CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (1'S,2'S,3'S,4'R,5'R)-andicoquinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is lupeol acetate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[S@@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[S@@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-methionine (R)-S-oxide. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>Nc1cc(Cl)nc(C(O)=O)c1Cl</smiles> <smiles>Nc1cc(Cl)nc(C(O)=O)c1Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has the role of herbicide . Its functional parent is picolinic acid . It is also related to or classified as pyridines , aromatic amine , organochlorine pesticide .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> is Kaempferide 3,7-dirhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F</smiles> is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.


The molecule <smiles>Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> <smiles>Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has the role of chromophore . It has the role of dye . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>Nc1cccc2ccccc12</smiles> <smiles>Nc1cccc2ccccc12</smiles> is A naphthylamine that is naphthalene substituted by an amino group at position 1. It has the role of human xenobiotic metabolite . It is also related to or classified as naphthylamine  .


The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O</smiles> <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of exophillic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>OC(=O)c1nc(Cl)ccc1Cl</smiles> <smiles>OC(=O)c1nc(Cl)ccc1Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has the role of herbicide . Its functional parent is picolinic acid . It is also related to or classified as pyridines , organochlorine pesticide .


The molecule <smiles>C[Se]C[C@H](C(=O)O)[NH3+]</smiles> is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium.


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)C4CCCCC4</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)C4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1</smiles> <smiles>COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1</smiles> is an organic heterotricyclic compound that is 3,4-dihydro-2H,5H-pyrano[3,2-c]chromene substituted by methyl, oxo, hydroxy, methoxy and methoxycarbonyl groups at positions 2R, 4, 7, 8 and 10, respectively. It is isolated from the fungal strain Ascomycota sp. Ind19F07, which was isolated from the deep sea sediment of the Indian Ocean. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has the role of bacterial metabolite . It is a conjugate acid of pyridinestrone-3-carboxylate . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as aza-steroid  . It is also related to or classified as steroid acid .


The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C(CCCC(=O)O)/C=C/C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O</smiles> is an O-acyltropine in which the acyl group is acetyl. It has the role of mouse metabolite . It is also related to or classified as O-acyltropine  .


The molecule <smiles>CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N</smiles> <smiles>CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N</smiles> is MTPG. It has the role of metabotropic glutamate receptor agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C</smiles> <smiles>CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C</smiles> is 2-(5,7-dimethyl-3-phenyl-6-pyrazolo[1,5-a]pyrimidinyl)acetic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has the role of metabolite . It has the role of phytoalexin . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCC(=O)[O-])C[C@H](CCS)S</smiles> is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid.


The molecule <smiles>O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@@]1(O)CO)C)CC[C@H](C3)C</smiles> <smiles>O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@@]1(O)CO)C)CC[C@H](C3)C</smiles> is Oblongolide W1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)CC=C</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)CC=C</smiles> is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O</smiles> <smiles>C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O</smiles> is A hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a conjugate acid of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid .


The molecule <smiles>CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)O)C</smiles> is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of thiazolidines, a member of phenols and a 3-hydroxy monocarboxylic acid.


The molecule <smiles>[H][P-]([H])[H]</smiles> <smiles>[H][P-]([H])[H]</smiles> is trihydridophosphate(.1-). It is also related to or classified as phosphorus hydride , inorganic radical anion .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O</smiles> <smiles>[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O</smiles> is A steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol  .


The molecule <smiles>C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O</smiles> is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O</smiles> is A hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a conjugate acid of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])[O-]</smiles> is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate.


The molecule <smiles>O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-]</smiles> <smiles>O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> <smiles>[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has the role of metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as lactol  . It is also related to or classified as tetrol , cyclic ether , hexacyclic triterpenoid .


The molecule <smiles>[Na+].C[As](C)([O-])=O</smiles> <smiles>[Na+].C[As](C)([O-])=O</smiles> is the organic sodium salt of dimethylarsinate. It has the role of herbicide . It has the role of buffer . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC</smiles> <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC</smiles> is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (5-methoxycarbonyl-2-furanyl)methyl ester. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO</smiles> is Phloretin xylosyl-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.


The molecule <smiles>CC(=O)NCCCC[C@H](N)C(O)=O</smiles> <smiles>CC(=O)NCCCC[C@H](N)C(O)=O</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has the role of human metabolite . It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as acetyl-L-lysine .


The molecule <smiles>CC(C)(C)C(O)=O</smiles> <smiles>CC(C)(C)C(O)=O</smiles> is A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a conjugate acid of pivalate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2</smiles> is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages.


The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is prostaglandin F2alpha-CoA(4-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3</smiles> <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3</smiles> is 4-(5-methyl-2-furanyl)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> is A organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>[Na+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> <smiles>[Na+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> is the organic sodium salt that is the sodium salt of 2-(N-morpholino)ethanesulfonic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCOCCOC(=O)c1cccnc1</smiles> <smiles>CCCCOCCOC(=O)c1cccnc1</smiles> is beta-Butoxyethyl nicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C</smiles> is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.


The molecule <smiles>C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl</smiles> is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).


The molecule <smiles>O=C1OC(CCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> <smiles>O=C1OC(CCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Heptyltyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> is Cyclo-(L-tyrosyl-trans-4-hydroxy-L-proline). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12</smiles> <smiles>COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12</smiles> is A monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is myricitrin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> <smiles>[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> is the potassium salt of aminocyclopyrachlor. It has the role of herbicide . It is also related to or classified as potassium salt .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of idonic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of L-idonate . It is also related to or classified as idonic acid .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C</smiles> is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.


The molecule <smiles>CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)CC)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O</smiles> is A bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It has the role of rat metabolite . It is a conjugate acid of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate . It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid .


The molecule <smiles>CC(=CCO[C@H]1C2=C3[C@H](CC(OO[C@@H](N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid, an organic heterohexacyclic compound and an organic peroxide. It derives from a verruculogen.


The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C</smiles> <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C</smiles> is 3-[(3,3-dimethyl-1-oxobutyl)amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is a conjugate base of an UTP.


The molecule <smiles>[H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\C=C/C</smiles> <smiles>[H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\C=C/C</smiles> is A member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is polyketide . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  . It is also related to or classified as oxanes , beta-hydroxy ketone .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O</smiles> <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O</smiles> is 2-chloro-4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furanyl]benzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>Nc1nc(nc(C(O)=O)c1Cl)C1CC1</smiles> <smiles>Nc1nc(nc(C(O)=O)c1Cl)C1CC1</smiles> is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has the role of herbicide . It has the role of synthetic auxin . It is a conjugate acid of aminocyclopyrachlor(1-) . It is also related to or classified as organochlorine pesticide , pyrimidines , cyclopropanes .


The molecule <smiles>C1=CC(=CC=C1CCN)O</smiles> is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.


The molecule <smiles>CC(=O)CC(C(=O)O)N</smiles> is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion.


The molecule <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O</smiles> <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O</smiles> is A dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate . It is also related to or classified as dihydroxyicosatetraenoic acid .