The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-2-butyltetrahydrofuran. It is also related to or classified as organofluorine compound  . It is also related to or classified as alkyltetrahydrofuran .


The molecule <smiles>OC(CCCCCCCCCCC(CCCCCC)O)=O</smiles> <smiles>OC(CCCCCCCCCCC(CCCCCC)O)=O</smiles> is A hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has the role of plant metabolite . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 12-hydroxyoctadecanoate .  It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>CC(C)(C)NCC(O)c1ccc(O)c(CO)c1</smiles> <smiles>CC(C)(C)NCC(O)c1ccc(O)c(CO)c1</smiles> is A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as phenols  . It is also related to or classified as phenylethanolamines , secondary amino compound .


The molecule <smiles>NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O</smiles> <smiles>NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O</smiles> is N(2)-phenylacetylglutamine. Its functional parent is glutamine . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O</smiles> <smiles>C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O</smiles> is A tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has the role of insecticide . It has the role of nicotinic acetylcholine receptor agonist .  It is also related to or classified as monochloropyridine  . It is also related to or classified as enamine  . It is also related to or classified as butenolide  . It is also related to or classified as organofluorine insecticide , tertiary amino compound .


The molecule <smiles>Cc1ccc(C)c(C)c1C</smiles> <smiles>Cc1ccc(C)c(C)c1C</smiles> is A tetramethylbenzene that consists of benzene substituted by methyl groups at positions 1, 2, 3 and 4. It is also related to or classified as tetramethylbenzene  .


The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](OC(=O)C)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](OC(=O)C)[C@H](O)C5O)C</smiles> is Acacetin 7-(4'''-acetylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>F[Mo--]1(F)(F)(F)(=O)OO1</smiles> <smiles>F[Mo--]1(F)(F)(F)(=O)OO1</smiles> is tetrafluoro(oxo)peroxomolybdate(2-). It is also related to or classified as molybdenum coordination entity , fluorooxometallate anion .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as rutinoside  . It is also related to or classified as dihydroxyflavanone , disaccharide derivative .


The molecule <smiles>CC(C)=O</smiles> <smiles>CC(C)=O</smiles> is A methyl ketone that consists of propane bearing an oxo group at C2. It has the role of polar aprotic solvent . It has the role of human metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It is also related to or classified as volatile organic compound , propanones , methyl ketone , ketone body .


The molecule <smiles>C1(=C(C=C2C(=C1)[C@]34[C@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> <smiles>C1(=C(C=C2C(=C1)[C@]34[C@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is a conjugate acid of (4aR,10bS)-noroxomaritidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CCC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CCC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] butanoate. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is an androstanoid that is testosterone substituted at C2  by a hydroxy group with undefined stereochemistry. Its functional parent is testosterone . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 2-hydroxy steroid , androstanoid .


The molecule <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1O[C@]7(OC)[C@]([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1O[C@]7(OC)[C@]([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is Rhizovarin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is a conjugate acid of (4aS,10bR)-noroxomaritidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-)  .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O</smiles> is A disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has the role of epitope . It is also related to or classified as glucuronic acids , glycosylgalactose .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[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](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has the role of plant metabolite . Its functional parent is vitexin . It is a conjugate acid of vitexin 2''-O-alpha-L-rhamnoside(1-) . It is also related to or classified as C-glycosyl compound , trihydroxyflavone , disaccharide derivative .


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


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC(C)C</smiles> is Cyclo(2-OH-D-Pro-L-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of antibacterial agent . It has the role of hypoglycemic agent . It has the role of antilipemic drug . Its functional parent is (S)-naringenin .  It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as flavanone 7-O-beta-D-glucoside , dihydroxyflavanone , monosaccharide derivative .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1</smiles> is 2-perfluorobutyltetrahydrofuran. It is also related to or classified as organofluorine compound  . It is also related to or classified as alkyltetrahydrofuran .


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]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=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]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-) . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 30 carbon atoms. It has the role of animal metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CC[C@H](C)[C@@H](N)C(O)=O</smiles> <smiles>CC[C@H](C)[C@@H](N)C(O)=O</smiles> is D-alloisoleucine. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as alloisoleucine  .


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. Its functional parent is docosanoic acid . It is a conjugate acid of 13-(beta-D-glucosyloxy)docosanoate . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO</smiles> is cortisol esterified with butyric acid at the 17-hydroxy group. It has the role of dermatologic drug . It has the role of drug allergen . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as butyrate ester  . It is also related to or classified as cortisol ester .


The molecule <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)([O-])=O</smiles> <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)([O-])=O</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)CC(C)C</smiles> is Actinozine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C(O)=O)c1ccccc1</smiles> <smiles>C[C@@H](C(O)=O)c1ccccc1</smiles> is the (R)-enantiomer of hydratropic acid. It is also related to or classified as hydratropic acid  .


The molecule <smiles>OC(=O)C(=O)COP(O)(O)=O</smiles> <smiles>OC(=O)C(=O)COP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-phosphonatooxypyruvate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is cholesta-5,7-dien-3beta-ol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as Delta(5),Delta(7)-sterol  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12</smiles> <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12</smiles> is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. Its functional parent is glucobrassicin . It is a conjugate acid of neoglucobrassicin(1-) . It is also related to or classified as indolyl carbohydrate , indolylmethylglucosinolic acid .


The molecule <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)(O)=O</smiles> <smiles>C(CCCCCCC[C@@H](/C=C/C=C\C=C\[C@H](CC)OO)OO)(O)=O</smiles> is A hydroperoxyoctadecatrienoic acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a conjugate acid of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> <smiles>OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> is Fosfluconazole. It has the role of prodrug . Its functional parent is fluconazole . It is also related to or classified as conazole antifungal drug , triazole antifungal drug , triazoles .


The molecule <smiles>O=C(OC)/C=C/C(/C(=O)C)=C/CCC</smiles> <smiles>O=C(OC)/C=C/C(/C(=O)C)=C/CCC</smiles> is methyl xylariate C. It is also related to or classified as fatty acid ester  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , cholestanoid .


The molecule <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. Its functional parent is alpha-linolenate . It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>C(O)([C@@H](N)CCl)=O</smiles> <smiles>C(O)([C@@H](N)CCl)=O</smiles> is A 3-chloroalanine that has R configutation at the chiral centre.  It is also related to or classified as 3-chloroalanine  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>O=[N+](O)[O-].O[C@H]1C2=C([C@]3(CC[C@@]4([C@@H]([C@]3(C1)C)CN=C(N4)N)C)C)CC[C@@H]5[C@@]2(CCCC5(C)C)C</smiles> <smiles>O=[N+](O)[O-].O[C@H]1C2=C([C@]3(CC[C@@]4([C@@H]([C@]3(C1)C)CN=C(N4)N)C)C)CC[C@@H]5[C@@]2(CCCC5(C)C)C</smiles> is Cybastacine A. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is an optically active form of tyrosinate having L-configuration. It has the role of fundamental metabolite . It is a conjugate acid of L-tyrosinate(2-) . It is also related to or classified as tyrosinate(1-)  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of glutathionylspermidine . It is also related to or classified as ammonium ion derivative , peptide cation .


The molecule <smiles>Nc1cccc(c1)C(O)=O</smiles> <smiles>Nc1cccc(c1)C(O)=O</smiles> is an aminobenzoic acid carrying an amino group at position 3. Its functional parent is benzoic acid . It is a conjugate acid of 3-aminobenzoate . It is also related to or classified as aminobenzoic acid .


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


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has the role of contraceptive drug . It has the role of progestin . It has the role of progesterone receptor agonist . It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , C21-steroid hormone .


The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosinium having L-configuration. It has the role of fundamental metabolite . It is a conjugate acid of L-tyrosine . It is a conjugate acid of L-tyrosine zwitterion . It is also related to or classified as tyrosinium  .


The molecule <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\[C@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). Its functional parent is alpha-linolenic acid . It is a conjugate acid of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>O=C1OC(=C(C)C2=C1[C@@H](O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1[C@@H](O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is 12-epi-aspertetranone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C12CC(C1(C)C)CC=C2C(O)=O</smiles> <smiles>C12CC(C1(C)C)CC=C2C(O)=O</smiles> is A monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is alpha-pinene . It is also related to or classified as monoterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .


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


The molecule <smiles>OC(COP(O)(O)=O)C(O)C=N</smiles> <smiles>OC(COP(O)(O)=O)C(O)C=N</smiles> is 1-deoxy-1-iminoerythritol 4-phosphate. It is also related to or classified as alditol 4-phosphate , tetritol phosphate .


The molecule <smiles>O=C(OC)/C=C/C=C/[C@@H]([C@@H]1O[C@]2(O[C@@H]([C@@H](CC)[C@@H](C2)O)C)[C@@H](C)[C@@H]([C@@H]1C)O)C</smiles> <smiles>O=C(OC)/C=C/C=C/[C@@H]([C@@H]1O[C@]2(O[C@@H]([C@@H](CC)[C@@H](C2)O)C)[C@@H](C)[C@@H]([C@@H]1C)O)C</smiles> is Pteridic acid G. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C</smiles> <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C</smiles> is A steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is also related to or classified as steroid  .


The molecule <smiles>C(/C=C\CCCCCCCC(=O)[O-])=C\[C@@H](C/C=C\CC)OO</smiles> <smiles>C(/C=C\CCCCCCCC(=O)[O-])=C\[C@@H](C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>Cc1cc(C)c(C)c(C)c1C</smiles> <smiles>Cc1cc(C)c(C)c(C)c1C</smiles> is A methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups. It is also related to or classified as methylbenzene .


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)C(O[C@@H]2OC([C@@H](O)C([C@H]2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)C(O[C@@H]2OC([C@@H](O)C([C@H]2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> is F-16438 G. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CSCCC([NH3+])C([O-])=O</smiles> <smiles>CSCCC([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>OC[C@H](C(O)=O)c1ccccc1</smiles> <smiles>OC[C@H](C(O)=O)c1ccccc1</smiles> is (R)-tropic acid. Its functional parent is (S)-hydratropic acid . It is also related to or classified as tropic acid  .


The molecule <smiles>C(/C=C\CCCCCCCC(=O)O)=C\[C@@H](C/C=C\CC)OO</smiles> <smiles>C(/C=C\CCCCCCCC(=O)O)=C\[C@@H](C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). Its functional parent is (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid . It is a conjugate acid of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>O=C1C2=C(OC(C1)(O)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C5=C6OC(O)(CC(C6=C(O)C=C5C=C4OC)=O)C</smiles> <smiles>O=C1C2=C(OC(C1)(O)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C5=C6OC(O)(CC(C6=C(O)C=C5C=C4OC)=O)C</smiles> is Nigerasperone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)C(=O)CP(O)(O)=O</smiles> <smiles>OC(=O)C(=O)CP(O)(O)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a phospho group. Its functional parent is pyruvic acid . Its functional parent is phosphonic acid . It is a conjugate acid of 3-phosphonatopyruvate(2-) . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CSCCCCCCCCC(N(O)O)C(O)=O</smiles> <smiles>CSCCCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. Its functional parent is hexahomomethionine . It is a conjugate acid of N,N-dihydroxyhexahomomethioninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>Cc1c2ccccc2c(C)c2c1ccc1ccccc21</smiles> <smiles>Cc1c2ccccc2c(C)c2c1ccc1ccccc21</smiles> is A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke. It has the role of carcinogenic agent . It is also related to or classified as ortho-fused polycyclic arene , tetraphenes .


The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)OO)(=O)[O-]</smiles> <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)OO)(=O)[O-]</smiles> is A 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is also related to or classified as 13-HPODE(1-)  .


The molecule <smiles>O=C1O[C@@H](C2=C(O)[C@@H]3[C@@]45C=6C(C(=O)OC4)=C(O)C=C(C6C([C@H]([C@@]3(C=7C2=C1C(O)=CC7C)OC)[C@@H]5OC(=O)C)=O)C)CC(=O)OC</smiles> <smiles>O=C1O[C@@H](C2=C(O)[C@@H]3[C@@]45C=6C(C(=O)OC4)=C(O)C=C(C6C([C@H]([C@@]3(C=7C2=C1C(O)=CC7C)OC)[C@@H]5OC(=O)C)=O)C)CC(=O)OC</smiles> is Verruculosin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is D-tagaturonic acid. It is a conjugate acid of D-tagaturonate . It is also related to or classified as tagaturonic acid .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-D-galactose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is Rifamycin W. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2</smiles> <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2</smiles> is the 5alpha-stereoisomer of androstane. It has the role of human metabolite . It is also related to or classified as androstane  .


The molecule <smiles>ClCCSCCCl</smiles> <smiles>ClCCSCCCl</smiles> is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has the role of alkylating agent . It has the role of carcinogenic agent . It has the role of vesicant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as ethyl sulfide .


The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate acid of L-tyrosinate(1-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP([O-])(=O)[O-]</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>O=C1O[C@H]2C3=C(O[C@@](C2)(O)C)[C@@H]4[C@@]56C=7C(C(=O)OC5)=C(O)C=C(C7C([C@H]([C@@]4(C=8C3=C1C(O)=CC8C)OC)[C@@H]6OC(=O)C)=O)C</smiles> <smiles>O=C1O[C@H]2C3=C(O[C@@](C2)(O)C)[C@@H]4[C@@]56C=7C(C(=O)OC5)=C(O)C=C(C7C([C@H]([C@@]4(C=8C3=C1C(O)=CC8C)OC)[C@@H]6OC(=O)C)=O)C</smiles> is Verruculosin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[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)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has the role of metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> <smiles>Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is also related to or classified as hydroxybenzoate .


The molecule <smiles>CSCCCCCCCC(N(O)O)C(O)=O</smiles> <smiles>CSCCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. Its functional parent is pentahomomethionine . It is a conjugate acid of N,N-dihydroxypentahomomethioninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP(O)(=O)O</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)COP(O)(=O)O</smiles> is A ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose  having a phosphate group at the 7-position. Its functional parent is sedoheptulose . It is a conjugate acid of alpha-D-sedoheptulopyranose 7-phosphate(2-) . It is also related to or classified as ketoheptose phosphate , sedoheptulose derivative .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C(=C3C=C2O[C@H]([C@H]1C)C)C4=C(O)C=C(O)C=5C4=CC=6OC(C)CC(C6C5O)=O</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C(=C3C=C2O[C@H]([C@H]1C)C)C4=C(O)C=C(O)C=5C4=CC=6OC(C)CC(C6C5O)=O</smiles> is Ustilaginoidin E1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(C)=O</smiles> <smiles>[H]C(C)=O</smiles> is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has the role of electron acceptor . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of teratogenic agent . It has the role of oxidising agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It is also related to or classified as aldehyde  .


The molecule <smiles>ClP(Cl)Cl</smiles> <smiles>ClP(Cl)Cl</smiles> is A phosphorus halide with formula Cl3P. It is also related to or classified as phosphorus halide .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OC([C@@H](C(=O)O)N)C</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OC([C@@H](C(=O)O)N)C</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine as the glycosyl component. It is also related to or classified as O-glycosyl-L-threonine , trisaccharide derivative .


The molecule <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@@]([C@@H]4O3)(O)C</smiles> <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@@]([C@@H]4O3)(O)C</smiles> is Campyridone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1</smiles> is neopterin. It is also related to or classified as neopterins , triol , primary amino compound .


The molecule <smiles>CSCCCCCCC(N(O)O)C(O)=O</smiles> <smiles>CSCCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. Its functional parent is tetrahomomethionine . It is a conjugate acid of N,N-dihydroxytetrahomomethioninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC</smiles> <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC</smiles> is Hydrocortisone butyrate propionate.  It is also related to or classified as butyrate ester  . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC</smiles> <smiles>C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC</smiles> is A very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of marine metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as very long-chain primary fatty alcohol  .


The molecule <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(C)C(=C2OC)OC)C3=CC=C(O)C=C3</smiles> <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(C)C(=C2OC)OC)C3=CC=C(O)C=C3</smiles> is 5,4'-dihydroxy-3,7,8-trimethoxy-6-C-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=CC1=C(O)C(=C(O)C=C1C)C</smiles> <smiles>O=CC1=C(O)C(=C(O)C=C1C)C</smiles> is 2,4-Dihydroxy-3,6-dimethylbenzaldehyde. It is also related to or classified as xylene  . It is also related to or classified as phenols  .


The molecule <smiles>CSCCCCCC(N(O)O)C(O)=O</smiles> <smiles>CSCCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. Its functional parent is trihomomethionine . It is a conjugate acid of N,N-dihydroxytrihomomethioninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> is dianionic form of mugineic acid. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>C(\C[C@H]1[C@H](CC([C@@H]1/C=C/[C@H](CCCCC)O)=O)O)=C\CCCC(=O)OC(CO)CO</smiles> <smiles>C(\C[C@H]1[C@H](CC([C@@H]1/C=C/[C@H](CCCCC)O)=O)O)=C\CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin D2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins D  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>O=C1N2OC3NC=4C=CC=CC4C3(O)CC2C(=O)NC1CC5=CC=CC=C5</smiles> <smiles>O=C1N2OC3NC=4C=CC=CC4C3(O)CC2C(=O)NC1CC5=CC=CC=C5</smiles> is Ozazino-cyclo-(2,3-dihydroxyl-trp-tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(CCC=2C1=CC(OC)=CC2O)C3=CC(OC)=CC(OC)=C3</smiles> <smiles>O1C(CCC=2C1=CC(OC)=CC2O)C3=CC(OC)=CC(OC)=C3</smiles> is 2-(3,5-Dimethoxyphenyl)-3,4-dihydro-7-methoxy-2H-1-benzopyran-5-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-][Cr]123([O-])OO1.O2O3</smiles> <smiles>[O-][Cr]123([O-])OO1.O2O3</smiles> is dioxidodiperoxidochromate(2-). It is also related to or classified as chromium oxoanion , chromium oxide , divalent inorganic anion .


The molecule <smiles>CSCCCCC(N(O)O)C(O)=O</smiles> <smiles>CSCCCCC(N(O)O)C(O)=O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. Its functional parent is dihomomethionine . It is a conjugate acid of N,N-dihydroxydihomomethioninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has the role of explosive . It is also related to or classified as nitramine  .


The molecule <smiles>C1=C(OS([O-])(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> <smiles>C1=C(OS([O-])(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> is (1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O([C@@H]1OCC(O)([C@@H]1O)CO[C@@H]2OCC(O)([C@@H]2O)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC=4C=C5OC(CC(=O)C5=C(O)C4)C6=CC=CC=C6)CO</smiles> <smiles>O([C@@H]1OCC(O)([C@@H]1O)CO[C@@H]2OCC(O)([C@@H]2O)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC=4C=C5OC(CC(=O)C5=C(O)C4)C6=CC=CC=C6)CO</smiles> is Pinocembrin 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC(F)(C(OCCCCCCCCCCCCCC)=O)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(C(OCCCCCCCCCCCCCC)=O)C(F)(F)C(F)(F)F</smiles> is Heptafluorobutyric acid, N-tetradecyl ester. It is also related to or classified as organofluorine compound  .


The molecule <smiles>O[C@@H](C[NH+]1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](C[NH+]1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of mugineate(2-) . It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>CSCCCCCCCCC(NO)C(O)=O</smiles> <smiles>CSCCCCCCCCC(NO)C(O)=O</smiles> is an N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. Its functional parent is hexahomomethionine . It is a conjugate acid of N-hydroxyhexahomomethioninate . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is bekanamycin sulfate. Its functional parent is kanamycin B . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>NC(=O)NCCCC[NH3+]</smiles> <smiles>NC(=O)NCCCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of N-carbamoylputrescine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O</smiles> <smiles>C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. Its functional parent is glutathionate(1-) . It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)OC(=O)CC(=O)O)(O)[C@H](O)[C@H](C2)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)OC(=O)CC(=O)O)(O)[C@H](O)[C@H](C2)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> is Niphimycin E. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CSCCCCCCCC(NO)C(O)=O</smiles> <smiles>CSCCCCCCCC(NO)C(O)=O</smiles> is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. Its functional parent is pentahomomethionine . It is a conjugate acid of N-hydroxypentahomomethioninate . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an organic cation that is the conjugate acid of rhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of rhodomycin D . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)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@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)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 monosaccharide derivative that is exophillic acid in which the hydroxy group at position 4 is replaced by a beta-D-galactosyloxy group. It has the role of fungal metabolite . Its functional parent is exophillic acid . It is a conjugate acid of phaeomoniecin D(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as monohydroxybenzoic acid , benzoate ester , monosaccharide derivative .


The molecule <smiles>[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It is also related to or classified as organic potassium salt .


The molecule <smiles>C(=O)([C@H](CC=1C=CC(=C(C1)[N+]([O-])=O)O)[NH3+])[O-]</smiles> <smiles>C(=O)([C@H](CC=1C=CC(=C(C1)[N+]([O-])=O)O)[NH3+])[O-]</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)O)(O)[C@H](O)[C@H](C2)OC(=O)CC(=O)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)O)(O)[C@H](O)[C@H](C2)OC(=O)CC(=O)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> is Niphimycin D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=1(C=C(C(O)=CC1)CO)C(CNC(C)(C)C)O.S(O)(O)(=O)=O.C=1(C=C(C(=CC1)O)CO)C(CNC(C)(C)C)O</smiles> <smiles>C=1(C=C(C(O)=CC1)CO)C(CNC(C)(C)C)O.S(O)(O)(=O)=O.C=1(C=C(C(=CC1)O)CO)C(CNC(C)(C)C)O</smiles> is albuterol sulfate. Its functional parent is albuterol . It is also related to or classified as ethanolamine sulfate salt .


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


The molecule <smiles>Cc1c(C)c(C)c(C)c(C)c1C</smiles> <smiles>Cc1c(C)c(C)c(C)c(C)c1C</smiles> is A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups. It is also related to or classified as methylbenzene .


The molecule <smiles>CSCCCCCCC(NO)C(O)=O</smiles> <smiles>CSCCCCCCC(NO)C(O)=O</smiles> is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. Its functional parent is tetrahomomethionine . It is a conjugate acid of N-hydroxytetrahomomethioninate . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has the role of plant metabolite . It is also related to or classified as polyphenol , 1-benzofurans .


The molecule <smiles>N[C@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosine having D-configuration. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-tyrosinate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as tyrosine  .


The molecule <smiles>C([C@@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> <smiles>C([C@@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> is A leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as leukotriene anion .


The molecule <smiles>O(C1=C(O)C(=C(C#CC(=C)C)C(=C1)OC)C)C</smiles> <smiles>O(C1=C(O)C(=C(C#CC(=C)C)C(=C1)OC)C)C</smiles> is Benzocamphorin H. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. Its functional parent is (-)-taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CC=C(C)C)C(O)=C(C=C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CC=C(C)C)C(O)=C(C=C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is 2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency. It has the role of diagnostic agent . It is also related to or classified as polypeptide  .


The molecule <smiles>CSCCCCCC(NO)C(O)=O</smiles> <smiles>CSCCCCCC(NO)C(O)=O</smiles> is an N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. Its functional parent is trihomomethionine . It is a conjugate acid of N-hydroxytrihomomethioninate . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\C(CO)=C\CC\C(CO)=C\2)OC(=O)C(C)C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\C(CO)=C\CC\C(CO)=C\2)OC(=O)C(C)C</smiles> is A germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as sesquiterpene lactone , germacrane sesquiterpenoid , olefinic compound .


The molecule <smiles>C=Cc1ccccc1</smiles> <smiles>C=Cc1ccccc1</smiles> is A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has the role of mutagen . It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as volatile organic compound , styrenes , vinylarene .


The molecule <smiles>C1=CC=C(C(=C1CC)N(COCCCC)C(CCl)=O)CC</smiles> <smiles>C1=CC=C(C(=C1CC)N(COCCCC)C(CCl)=O)CC</smiles> is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N-phenylacetamide . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(C(/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> <smiles>C(C(/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> is A leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 6-trans-leukotriene B4(1-) . It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion , leukotriene anion .


The molecule <smiles>Br/C=C/[C@]1([C@@H](Cl)C[C@@H](Cl)[C@@](C1)(Cl)C)C</smiles> <smiles>Br/C=C/[C@]1([C@@H](Cl)C[C@@H](Cl)[C@@](C1)(Cl)C)C</smiles> is Telfairine. It is also related to or classified as organohalogen compound  . It is also related to or classified as alicyclic compound .


The molecule <smiles>CC12CC3CC(C1)CC(C)(C3)C2</smiles> <smiles>CC12CC3CC(C1)CC(C)(C3)C2</smiles> is 1,3-dimethyladamantane. It is also related to or classified as polycyclic alkane  . It is also related to or classified as adamantanes .


The molecule <smiles>CSCCCCC(NO)C(O)=O</smiles> <smiles>CSCCCCC(NO)C(O)=O</smiles> is an N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position. Its functional parent is dihomomethionine . It is a conjugate acid of N-hydroxydihomomethioninate . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>[O-]S(=O)(=O)CCS</smiles> <smiles>[O-]S(=O)(=O)CCS</smiles> is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C(/C=C(/C=C/C(O)=O)\C(CC(=O)O)O)(O)=O</smiles> <smiles>C(/C=C(/C=C/C(O)=O)\C(CC(=O)O)O)(O)=O</smiles> is A tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has the role of Aspergillus metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid , olefinic compound .


The molecule <smiles>O=C1N2[C@](O)(C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@](O)(C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CSCCC(N)C([O-])=O</smiles> <smiles>CSCCC(N)C([O-])=O</smiles> is A sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion , sulfur-containing amino-acid anion .


The molecule <smiles>FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F</smiles> <smiles>FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F</smiles> is perfluoro-1,3-dimethyladamantane. Its functional parent is 1,3-dimethyladamantane . It is also related to or classified as fluorocarbon  .


The molecule <smiles>F[Mo-3](F)(F)(F)(F)F</smiles> <smiles>F[Mo-3](F)(F)(F)(F)F</smiles> is hexafluoromolybdate(3-). It is also related to or classified as molybdenum coordination entity , perfluorometallate anion .


The molecule <smiles>O=c1c2cccc3cccc(c23)c1=O</smiles> <smiles>O=c1c2cccc3cccc(c23)c1=O</smiles> is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has the role of epitope . It has the role of chain carrier . It is also related to or classified as orthoquinones .


The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O</smiles> <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O</smiles> is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC(=O)O)C</smiles> <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC(=O)O)C</smiles> is (Z)-N-15-carboxypentadec-9-enoyl-L-alanine methyl ester. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>OC(=O)C(N)CCC(C1=C(CCC(N)C(O)=O)C=[N+](C=C1CCC(N)C(O)=O)CCCCC(N)C(O)=O)CCCCC(N)C(O)=O</smiles> <smiles>OC(=O)C(N)CCC(C1=C(CCC(N)C(O)=O)C=[N+](C=C1CCC(N)C(O)=O)CCCCC(N)C(O)=O)CCCCC(N)C(O)=O</smiles> is 6-[3,5-Bis(3-amino-3-carboxypropyl)-4-(1,9-diamino-1,9-dicarboxy-4-nonanyl)-1-pyridiniumyl]norleucine. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[Ni+3]</smiles> <smiles>[Ni+3]</smiles> is A nickel cation in which the nickel carries a triple positive charge.  It is also related to or classified as monoatomic trication  . It is also related to or classified as nickel cation , metal cation allergen .


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=C(C2OC)CO)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(OC)=C(C2OC)CO)C)C3=CC=CC=C3</smiles> is 5-O-Methylleridol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>[H]C(=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is an epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions.  It is also related to or classified as allenes  . It is also related to or classified as epoxycarotenol .


The molecule <smiles>CC(=O)C[NH3+]</smiles> <smiles>CC(=O)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of aminoacetone . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C=1(C(=C(C(=C(C1O)/C=C/C)C)OC)C(O)=O)C(=O)N</smiles> <smiles>C=1(C(=C(C(=C(C1O)/C=C/C)C)OC)C(O)=O)C(=O)N</smiles> is A member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has the role of antioxidant . It has the role of lipoxygenase inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of radical scavenger . It has the role of Aspergillus metabolite .    It is also related to or classified as phenols  . It is also related to or classified as benzamides , benzoic acids , styrenes , aromatic ether .


The molecule <smiles>O=C1C2=C(O)C3=C(C(=C(C)CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(C(=C(C)CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Resomycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH group of any N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine(1-)  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>[Ni++]</smiles> <smiles>[Ni++]</smiles> is A nickel cation in which the nickel carries a double positive charge. It has the role of cofactor .  It is also related to or classified as monoatomic dication  . It is also related to or classified as nickel cation , divalent metal cation , metal cation allergen .


The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@H](C=C1C)O)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@H](C=C1C)O)OC)OC(=O)N)C)C)C</smiles> is (4R)-4,5-dihydro-4-hydroxygeldanamycin. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)C=C(O)C2OC)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)C=C(O)C2OC)CO</smiles> is Jaceidin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCC(=O)C([O-])=O</smiles> <smiles>OC(=O)CCC(=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has the role of fundamental metabolite . Its functional parent is glutarate(1-) . It is a conjugate acid of 2-oxoglutarate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[Hg]C</smiles> <smiles>C[Hg]C</smiles> is dimethylmercury. It has the role of NMR chemical shift reference compound . It is also related to or classified as methylmercury compound .


The molecule <smiles>O1O[Cr-3]112345OO1.O2O3.O4O5</smiles> <smiles>O1O[Cr-3]112345OO1.O2O3.O4O5</smiles> is tetraperoxidochromate(3-). It is also related to or classified as chromium oxoanion , chromium oxide , trivalent inorganic anion .


The molecule <smiles>OCC1COP([O-])(=O)O1</smiles> <smiles>OCC1COP([O-])(=O)O1</smiles> is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is flumethasone. It has the role of anti-inflammatory drug . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>NCCCNCCCNCCCN</smiles> <smiles>NCCCNCCCNCCCN</smiles> is A polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is also related to or classified as tetramine , polyazaalkane .


The molecule <smiles>P(=O)(OC(C(=O)NC(C1OC(=O)C=2C(O)=CC=CC2C1)CC(C)C)C(O)C(N)CC(=O)N)(O)O</smiles> <smiles>P(=O)(OC(C(=O)NC(C1OC(=O)C=2C(O)=CC=CC2C1)CC(C)C)C(O)C(N)CC(=O)N)(O)O</smiles> is 8'-Phosphoamicoumacin A. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1CC(C(O)C2=C1C=C3OC=CC3=C2)C=4C(OC)=CC=5OCOC5C4</smiles> <smiles>O1CC(C(O)C2=C1C=C3OC=CC3=C2)C=4C(OC)=CC=5OCOC5C4</smiles> is Ambanol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CNC(=O)C(C)SCCSP(=O)(OC)OC</smiles> <smiles>CNC(=O)C(C)SCCSP(=O)(OC)OC</smiles> is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has the role of acaricide . It has the role of antibacterial agent . It has the role of agrochemical . It has the role of antifungal agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid. It is also related to or classified as neuraminates .


The molecule <smiles>O=C1N2[C@@](CCC2)(CO)[C@@]([C@@H]1C)(O)CCCCC=CC</smiles> <smiles>O=C1N2[C@@](CCC2)(CO)[C@@]([C@@H]1C)(O)CCCCC=CC</smiles> is Penibruguieramine A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O</smiles> <smiles>CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O</smiles> is albanol A. It is also related to or classified as organic heteropentacyclic compound , 1-benzofurans .


The molecule <smiles>CSCCCCCCCCC(N)C(O)=O</smiles> <smiles>CSCCCCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position.   It is also related to or classified as methyl sulfide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H]C(=O)C(O)C(C([H])=O)C1=C([O-])C=C(OC)C2=C1OC(=O)C=3C(=O)CCC32</smiles> <smiles>[H]C(=O)C(O)C(C([H])=O)C1=C([O-])C=C(OC)C2=C1OC(=O)C=3C(=O)CCC32</smiles> is A phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0). It is also related to or classified as phenolate anion .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C(=C2C(=O)C=4C1=C(O)C=C(O)C4)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C(=C2C(=O)C=4C1=C(O)C=C(O)C4)C</smiles> is BM-2419-2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[O-]C(=O)C(CS)CS</smiles> <smiles>[O-]C(=O)C(CS)CS</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CNC(=O)C(C)SCCO</smiles> <smiles>CNC(=O)C(C)SCCO</smiles> is 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>F[Mo-](F)(F)(F)(F)F</smiles> <smiles>F[Mo-](F)(F)(F)(F)F</smiles> is hexafluoromolybdate(1-). It is also related to or classified as molybdenum coordination entity , perfluorometallate anion .


The molecule <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\N2)=O)S([O-])(=O)=O.[Na+].[Na+]</smiles> <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\N2)=O)S([O-])(=O)=O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has the role of two-colour indicator . It has the role of histological dye . It has the role of food colouring . It is also related to or classified as organic sodium salt .


The molecule <smiles>CSCCCCCCCC(N)C(O)=O</smiles> <smiles>CSCCCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C)CC)C([H])=O)O</smiles> <smiles>C=1(C(=C(C(=C(C1C)O)C)CC)C([H])=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O)C)C)C)C2=C(O)C=C(O)C=C2CC(=O)C[C@H](O)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O)C)C)C)C2=C(O)C=C(O)C=C2CC(=O)C[C@H](O)C</smiles> is Hansforester I. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)C(=O)C(=O)C(O)=O</smiles> <smiles>OC(=O)C(=O)C(=O)C(O)=O</smiles> is dioxosuccinic acid. Its functional parent is succinic acid . It is also related to or classified as oxo dicarboxylic acid , alpha-diketone .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>CSCCCCCCC(N)C(O)=O</smiles> <smiles>CSCCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position.   It is also related to or classified as methyl sulfide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>Br[Ni--](Br)(Br)Br</smiles> <smiles>Br[Ni--](Br)(Br)Br</smiles> is tetrabromonickelate(2-). It is also related to or classified as nickel coordination entity , perbromometallate anion .


The molecule <smiles>OC(=O)CC1=CNC2=CC=C(C=C12)C12CC3CC(CC(C3)C1)C2</smiles> <smiles>OC(=O)CC1=CNC2=CC=C(C=C12)C12CC3CC(CC(C3)C1)C2</smiles> is A member of the class of indole-3-acetic acids that is (1H-indol-3-yl)acetic acid substituted by an adamantan-1-yl group at position 5. It is a synthetic auxin that binds to the modified auxin receptor, shows stronger binding affinity than natural auxin, and induces protein degradation. It has the role of synthetic auxin . It is also related to or classified as indole-3-acetic acids , monocarboxylic acid , adamantanes .


The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C)C)C([H])=O)O</smiles> <smiles>C=1(C(=C(C(=C(C1C)O)C)C)C([H])=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>C12=C(C=CC=C1NC=C2C[C@@H](C(=O)[O-])[NH3+])[N+](=O)[O-]</smiles> <smiles>C12=C(C=CC=C1NC=C2C[C@@H](C(=O)[O-])[NH3+])[N+](=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as 4-(3-methylbut-2-enyl)-L-tryptophan zwitterion  .


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(O[C@@H](CC(CC=3C1=C(O)C=C(O)C3)=O)C)=O)C)C(O)=CC(=C2)O)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(O[C@@H](CC(CC=3C1=C(O)C=C(O)C3)=O)C)=O)C)C(O)=CC(=C2)O)C)C</smiles> is Hansforester H. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1</smiles> <smiles>CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1</smiles> is Alchornine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=CC2OC)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=CC2OC)CO</smiles> is Chrysosplenoside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1[O-])C3=CC(OS(O)(=O)=O)=C(OC)C=C3</smiles> <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1[O-])C3=CC(OS(O)(=O)=O)=C(OC)C=C3</smiles> is 3,6-Dihydroxy-2-[4-methoxy-3-(sulfooxy)phenyl]-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCCCCC(N)C(O)=O</smiles> <smiles>CSCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position.   It is also related to or classified as methyl sulfide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H]C(=NOC(=O)NC)C(C)(C)SC</smiles> <smiles>[H]C(=NOC(=O)NC)C(C)(C)SC</smiles> is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has the role of acaricide . It has the role of nematicide . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methyl isocyanate . Its functional parent is 2-methyl-2-(methylsulfanyl)propanal oxime . It is also related to or classified as carbamate ester .


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 L-glucopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-glucopyranose  .


The molecule <smiles>C1CC1</smiles> <smiles>C1CC1</smiles> is A cycloalkane composed of three carbon atoms to form a ring. It has the role of inhalation anaesthetic . It is also related to or classified as cycloalkane  . It is also related to or classified as cyclopropanes .


The molecule <smiles>[C@@H](CCCCNC([C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC=2C=CC=CC2)=O)(N)C(N[C@@H](CCCCNC([C@H]([C@@H]3NC(C(S3)(C)C)C(=O)O)NC(=O)CC=4C=CC=CC4)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]5NC(C(S5)(C)C)C(=O)O)NC(=O)CC=6C=CC=CC6)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]7NC(C(S7)(C)C)C(=O)O)NC(=O)CC=8C=CC=CC8)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]9NC(C(S9)(C)C)C(=O)O)NC(=O)CC=%10C=CC=CC%10)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%11NC(C(S%11)(C)C)C(=O)O)NC(=O)CC=%12C=CC=CC%12)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%13NC(C(S%13)(C)C)C(=O)O)NC(=O)CC=%14C=CC=CC%14)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%15NC(C(S%15)(C)C)C(=O)O)NC(=O)CC=%16C=CC=CC%16)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>[C@@H](CCCCNC([C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC=2C=CC=CC2)=O)(N)C(N[C@@H](CCCCNC([C@H]([C@@H]3NC(C(S3)(C)C)C(=O)O)NC(=O)CC=4C=CC=CC4)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]5NC(C(S5)(C)C)C(=O)O)NC(=O)CC=6C=CC=CC6)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]7NC(C(S7)(C)C)C(=O)O)NC(=O)CC=8C=CC=CC8)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]9NC(C(S9)(C)C)C(=O)O)NC(=O)CC=%10C=CC=CC%10)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%11NC(C(S%11)(C)C)C(=O)O)NC(=O)CC=%12C=CC=CC%12)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%13NC(C(S%13)(C)C)C(=O)O)NC(=O)CC=%14C=CC=CC%14)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%15NC(C(S%15)(C)C)C(=O)O)NC(=O)CC=%16C=CC=CC%16)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy. Its functional parent is benzylpenicillin . It is also related to or classified as oligopeptide  .


The molecule <smiles>[O-]S(=O)(=O)CCN1CCOCC1</smiles> <smiles>[O-]S(=O)(=O)CCN1CCOCC1</smiles> is 2-(N-morpholino)ethanesulfonate. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as MES .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> is Hansforester G. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , naphthofuran , olefinic compound .


The molecule <smiles>OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A  diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has the role of chelator . It is also related to or classified as tetracarboxylic acid , diether , tertiary amino compound .


The molecule <smiles>CSCCCCC(N)C(O)=O</smiles> <smiles>CSCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of hydrogenobyrinate(6-) . It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>O1C(C(=C(C1=O)C(CCC(OC)=O)=O)O)=C</smiles> <smiles>O1C(C(=C(C1=O)C(CCC(OC)=O)=O)O)=C</smiles> is A butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as butenolide  . It is also related to or classified as enone  . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> is Hansforester F. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Isorhamnetin 3-(6''-acetylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cl.COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C</smiles> <smiles>Cl.COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C</smiles> is A hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has the role of opioid analgesic . It has the role of adrenergic uptake inhibitor . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It has the role of serotonin uptake inhibitor . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It has the role of NMDA receptor antagonist . It has the role of delta-opioid receptor agonist . It has the role of capsaicin receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>NCCc1ccccc1</smiles> <smiles>NCCc1ccccc1</smiles> is A phenylethylamine having the phenyl substituent at the 2-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as aralkylamine  . It is also related to or classified as alkaloid  . It is also related to or classified as phenylethylamine  .


The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C(O)=O</smiles> <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C(O)=O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 2,4-dihydroxy-6-nonylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-nonylbenzoic acid. It has the role of fungal metabolite . It is a conjugate acid of 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoate . It is also related to or classified as monohydroxybenzoic acid , resorcinols , benzoate ester .


The molecule <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(OC)=O</smiles> <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(OC)=O</smiles> is the methyl ester of carlosic acid. Its functional parent is carlosic acid . It is also related to or classified as ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as butenolide  . It is also related to or classified as tetronic acid derivative .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](O)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](O)C</smiles> is Hansforester E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is a conjugate acid of 20-HETE(1-) . It is also related to or classified as HETE , hydroxy monocarboxylic acid .


The molecule <smiles>OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> <smiles>OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> is A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has the role of anticoronaviral agent . It has the role of anxiolytic drug . It has the role of H1-receptor antagonist . It has the role of dermatologic drug . It has the role of antipruritic drug . It is also related to or classified as hydroxyether  . It is also related to or classified as N-alkylpiperazine , monochlorobenzenes .


The molecule <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(O)=O</smiles> <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(O)=O</smiles> is A tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as ketone  . It is also related to or classified as carboxylic acid  . It is also related to or classified as enol  . It is also related to or classified as butenolide  . It is also related to or classified as tetronic acid derivative .


The molecule <smiles>O=C1N([C@]23[C@H](C(C)(C)[C@@]4(C2)C(=O)NC5=C4C=CC6=C5OC=CC(O6)(C)C)C[C@]17N(CCCC7)C3)C</smiles> <smiles>O=C1N([C@]23[C@H](C(C)(C)[C@@]4(C2)C(=O)NC5=C4C=CC6=C5OC=CC(O6)(C)C)C[C@]17N(CCCC7)C3)C</smiles> is Marcfortine A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>[H]C(=O)CCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[H]C(=O)CCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[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](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C</smiles> <smiles>[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C</smiles> is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , organic heterotetracyclic compound , terpene glycoside , olefinic compound .


The molecule <smiles>O1C(=CC(=CC1=O)O)CC(C)=O</smiles> <smiles>O1C(=CC(=CC1=O)O)CC(C)=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has the role of fungal metabolite . It is also related to or classified as ketone  . It is also related to or classified as 2-pyranones .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C</smiles> is Hansforester D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(O)(O)=O</smiles> <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(O)(O)=O</smiles> is Lamivudine-monophosphate. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>CN=C=O</smiles> <smiles>CN=C=O</smiles> is the isocyanate that is methane modified by a single isocyanato substituent. It has the role of allergen . It has the role of apoptosis inducer . It is also related to or classified as isocyanates .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the L-enantiomer of glucitol. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as glucitol  .


The molecule <smiles>C(/C=C\C=C/C(C/C=C\CCCCCC([O-])=O)OO)=C\C(C/C=C\CC)OO</smiles> <smiles>C(/C=C\C=C/C(C/C=C\CCCCCC([O-])=O)OO)=C\C(C/C=C\CC)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> is Hansforester C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]1(CC(C[C@@H]3[C@]2(C3)C)(C)C)O</smiles> is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary alcohol and a sesquiterpenoid.


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


The molecule <smiles>COc1cc(\C=C\C=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C=O)ccc1O</smiles> is A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as guaiacols  . It is also related to or classified as cinnamaldehydes , phenylpropanoid .


The molecule <smiles>Cl.NNc1nncc2ccccc12</smiles> <smiles>Cl.NNc1nncc2ccccc12</smiles> is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has the role of vasodilator agent . It has the role of antihypertensive agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH3+]</smiles> <smiles>CC(=O)NCCC[NH2+]CCCC[NH3+]</smiles> is A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of N(1)-acetylspermidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC([O-])=O)OO)=C\[C@H](CCCCC)OO</smiles> <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC([O-])=O)OO)=C\[C@H](CCCCC)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>CC12CC3CC(CC(C3)C1)C2</smiles> <smiles>CC12CC3CC(CC(C3)C1)C2</smiles> is 1-methyladamantane. It is also related to or classified as polycyclic alkane  . It is also related to or classified as adamantanes .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> is Hansforester B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .