The molecule <smiles>CC1=C2C(=C(C3=C1O[C@@H](C[C@H]3O)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O2)CO)O)O</smiles> is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.


The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is cyclohexyl-[(2R,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> <smiles>CCCn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has the role of non-steroidal anti-inflammatory drug . It has the role of bronchodilator agent . It has the role of anti-arrhythmia drug . It has the role of anti-asthmatic drug . It is also related to or classified as oxopurine .


The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)[O-]</smiles> is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6R,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O</smiles> is trans-sinapoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . Its functional parent is trans-sinapate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[NH+]([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.[Cl-]</smiles> is the hydrochloride salt of buprenorphine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It contains a buprenorphine.


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


The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a tetrahydroxyanthraquinone, an acetamide, a polyphenol and an oxo dicarboxylic acid.


The molecule <smiles>NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O</smiles> is the spermidine amide of glutathione. It has the role of Escherichia coli metabolite . Its functional parent is spermidine . It is also related to or classified as glutathione derivative .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-galactopyranose.


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


The molecule <smiles>FC(F)(F)C(OCC)=O</smiles> <smiles>FC(F)(F)C(OCC)=O</smiles> is TRIFLUOROACETIC ACID ETHYL ESTER. Its functional parent is carboxylic acid . It is also related to or classified as organohalogen compound  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. It derives from an oscr#31. It is a conjugate acid of an oscr#31-CoA(4-).


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO</smiles> is methyl prednisolone-16alpha-carboxylate. Its functional parent is prednisolone-16alpha-carboxylic acid . It is also related to or classified as methyl prednisolone-16-carboxylate  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP.


The molecule <smiles>C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O</smiles> is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).


The molecule <smiles>C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C4C=C(C=C6O)O)O)C)C)O)O)O)O</smiles> is the aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids. It is a member of biphenyls, a member of phenols, a benzoisochromanequinone and a member of p-quinones. It is a conjugate acid of a protoaphin aglucone(1-).


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Quercetin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C</smiles> is a tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.


The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4R,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O</smiles> is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).


The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> <smiles>Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> is alpha-ribazole 5'-phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is alpha-ribazole . It is a conjugate acid of alpha-ribazole 5'-phosphate(2-) . It is also related to or classified as dimethylbenzimidazole , ribose monophosphate , 1-ribosylbenzimidazole .


The molecule <smiles>COc1cc(\C=C\COC(C)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\COC(C)=O)ccc1O</smiles> is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. Its functional parent is coniferol . It is also related to or classified as acetate ester  . It is also related to or classified as coniferyl ester  . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC(=C(C=C2)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO</smiles> is prednisolone-16-carboxylic acid. Its functional parent is prednisolone . 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 monocarboxylic acid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , steroid acid .


The molecule <smiles>O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O</smiles> is Salviadelphin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C</smiles> is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-).


The molecule <smiles>ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl</smiles> <smiles>ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl</smiles> is A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has the role of acaricide . It has the role of agrochemical . It has the role of GABA-gated chloride channel antagonist . It has the role of persistent organic pollutant . It is also related to or classified as cyclodiene organochlorine insecticide , cyclic sulfite ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Spinacetin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)([O-])[O-]</smiles> is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).


The molecule <smiles>[O-]P(=O)=O.[K+]</smiles> is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]</smiles> is A triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>O=C(N[C@H](CO)CCCCNC(=O)C1=CN=CC=C1)C2=CN=CC=C2</smiles> <smiles>O=C(N[C@H](CO)CCCCNC(=O)C1=CN=CC=C1)C2=CN=CC=C2</smiles> is Myxochelin N. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


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


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> is LSM-37812. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@H]([C@H](CS)O)O)S</smiles> is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent.


The molecule <smiles>NC(=O)C=C</smiles> <smiles>NC(=O)C=C</smiles> is A member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has the role of alkylating agent . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of neurotoxin . It has the role of Maillard reaction product . Its functional parent is acrylic acid . It is also related to or classified as primary carboxamide  .  It is also related to or classified as N-acylammonia  . It is also related to or classified as acrylamides .


The molecule <smiles>FC(F)OC(F)(F)C(F)Cl</smiles> <smiles>FC(F)OC(F)(F)C(F)Cl</smiles> is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has the role of anaesthetic . Its functional parent is methoxyethane . It is also related to or classified as ether  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-).


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O</smiles> is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met.


The molecule <smiles>CC(=O)NCCCNCCCCN</smiles> <smiles>CC(=O)NCCCNCCCCN</smiles> is an acetylspermidine having the acetyl group at the N1-position. It has the role of metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as acetylspermidine .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O</smiles> is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).


The molecule <smiles>CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H]([C@H](O[C@@H]([C@@H]8O)O[C@H]9[C@H]([C@@H]([C@H](O[C@@H]9O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O)O</smiles> is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella.


The molecule <smiles>CC(=O)NCCCNCCCCNCCCN</smiles> <smiles>CC(=O)NCCCNCCCCNCCCN</smiles> is an  acetylspermine carrying an acetyl group at position N(1). It has the role of human metabolite . It is also related to or classified as acetamides , acetylspermine .


The molecule <smiles>CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C</smiles> is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.


The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3</smiles> is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.


The molecule <smiles>[NH3+]N</smiles> is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> is Salicifolioside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1ncc2nc[nH]c2n1</smiles> <smiles>Nc1ncc2nc[nH]c2n1</smiles> is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has the role of antimetabolite . It is also related to or classified as 2-aminopurines  . It is also related to or classified as nucleobase analogue .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4</smiles> is LSM-37829. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.


The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is a D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-asparagine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC#C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(O)C4)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(O)C4)CO</smiles> is Quercetin 3,3'-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O</smiles> is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C(C=CC=C1OS(=O)(=O)[O-])O</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a 2-methoxyresorcinol sulfate.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Quercetin 3-(6''-ferulylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has a role as a plant metabolite.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Petunidin 3-(6''-p-coumaroyl-glucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C</smiles> is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid.


The molecule <smiles>CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC</smiles> is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.


The molecule <smiles>CCC/C=C\\CCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O</smiles> is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C(/C(=C1)/C)O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO</smiles> is LSM-37790. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO</smiles> is methyl prednisolone-16-carboxylate. Its functional parent is prednisolone-16-carboxylic acid . 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 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , steroid acid ester .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C(=O)O)O)O</smiles> is a (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. It derives from a (R)-malic acid. It is a conjugate acid of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-).


The molecule <smiles>CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC</smiles> <smiles>CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC</smiles> is A tetrapeptide that is an IAP antagonist. It has the role of IAP antagonist . It is also related to or classified as methyl ester  . It is also related to or classified as tetrapeptide  .


The molecule <smiles>OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has the role of plant metabolite . It is also related to or classified as gallate ester , galloyl alpha-D-glucose .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)[O-]</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 10-PAHSA(1-).


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2S,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-37832. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)O[P@](=O)(C)F</smiles> is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an enantiomer of a (S)-sarin.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.


The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)O)O)O)O)N</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. It is a nucleotide-sugar and a hemisuccinate. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-succinyl-ADP-D-ribose(3-).


The molecule <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C</smiles> <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C</smiles> is red chlorophyll catabolite. Its functional parent is biladiene-ab . It is a conjugate acid of red chlorophyll catabolite(2-) . It is also related to or classified as biladienes .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)O</smiles> is a monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO</smiles> is Quercetin 3-(2'''-feruloylsophoroside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C</smiles> is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.


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


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin.


The molecule <smiles>C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4</smiles> is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4S,7S)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)NC1=O)C2C([C@@H]([C@H](O2)CO)O)(F)F</smiles> is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> is Pseudobaptigenin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a cinnamate ester and a C-glycosyl compound. It derives from an isovitexin and an isoferulic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.


The molecule <smiles>CCCCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a nonylsulfamate.


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


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> is [(8S,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2[O-])O)O1)O</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CNC(=S)NC1=O</smiles> is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the beta-D-GlcNAc residue at the reducing end is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](COP(=O)(O)O)O)O)O</smiles> is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)C(=O)N[C@@H](NC(=O)CNC1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)C(=O)N[C@@H](NC(=O)CNC1=O)C(C)C</smiles> is brachystemin C. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C1=C(NC=N1)C[C@@H](CO)[NH3+]</smiles> is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinol.


The molecule <smiles>S(=O)(CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C</smiles> <smiles>S(=O)(CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C</smiles> is Cyclo(L-Pro-L-OMet). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> <smiles>O([C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> is A steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta.   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C1CN1C2=CC(=O)C(=CC2=O)N3CC3</smiles> is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has a role as a mutagen and an alkylating agent. It is a member of 1,4-benzoquinones and a member of aziridines.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O</smiles> is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C(=O)NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N1)[C@@H](C)O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C(=O)NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N1)[C@@H](C)O</smiles> is rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe). It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)CO</smiles> is a macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a 5-O-mycaminosyltylonolide(1+).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative derived from a dodecasaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked (1->4) and (1->4), to the D-mannosyl residue of which are glycosidically linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units [linked (1->3) and (1->6)] and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit [linked (1->4)], while the terminal N-acetyl-D-glucosamine carries an alpha-L-fucosyl residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O</smiles> is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has the role of plant metabolite . Its functional parent is alpha-D-galacturonic acid . It is a conjugate acid of 1-phosphonato-alpha-D-galacturonate(3-) . It is also related to or classified as uronic acid phosphate .


The molecule <smiles>CC\C=C/CC(O)=O</smiles> <smiles>CC\C=C/CC(O)=O</smiles> is A 3-hexenoic acid having the cis configuration. It is also related to or classified as 3-hexenoic acid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a primulagenin A.


The molecule <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O</smiles> <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O</smiles> is Brachystemin I. It has the role of metabolite . It is also related to or classified as cyclic peptide .


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)S(=O)(=O)C3=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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10S)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)([O-])[O-]</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-ribulose 5-phosphate.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43</smiles> is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, a neuroprotective agent, an anti-inflammatory agent and an apoptosis inducer. It is a member of naphthalenes, a member of benzenes and a thiadiazolidine.


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


The molecule <smiles>C[C@@H]([C@H]([C@@H](CC=O)N)O)O</smiles> is a trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is an amino monosaccharide and a trideoxyhexose derivative.


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O</smiles> is Brachystemin H. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34S[C@@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34S[C@@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> is Penigainamide C. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(/C=[N+](/O)\\[O-])C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is a conjugate base of a 3-aci-nitropropanoic acid. It is a tautomer of a 3-nitropropanoate.


The molecule <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O</smiles> <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O</smiles> is Brachystemin G. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>C(CC#N)[NH3+]</smiles> <smiles>C(CC#N)[NH3+]</smiles> is A primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of beta-aminopropionitrile . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CC[NH+]4CCOCC4.O.[Cl-]</smiles> is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram hydrochloride (anhydrous).


The molecule <smiles>[O-]C(=O)C1=NCCC1</smiles> <smiles>[O-]C(=O)C1=NCCC1</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid. It has the role of human metabolite . It is also related to or classified as 1-pyrrolinecarboxylate .


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


The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O</smiles> is a member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](C)O)C(C)C</smiles> <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](C)O)C(C)C</smiles> is Brachystemin F. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylgalactoside. It derives from a flavonol.


The molecule <smiles>CC\C=C\CC(O)=O</smiles> <smiles>CC\C=C\CC(O)=O</smiles> is A 3-hexenoic acid having the trans configuration. It is also related to or classified as 3-hexenoic acid  .


The molecule <smiles>OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CS[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)[C@@H]1C)O)CO)[H])=O)N)=O</smiles> <smiles>OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CS[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)[C@@H]1C)O)CO)[H])=O)N)=O</smiles> is DON-10-glutathione. Its functional parent is deoxynivalenol . Its functional parent is glutathione . It is also related to or classified as trichothecene  .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O</smiles> is the 1-O-phospho derivative of alpha-D-glucuronic acid. Its functional parent is alpha-D-glucuronic acid . It is a conjugate acid of 1-phosphonato-alpha-D-glucuronate(3-) .  It is also related to or classified as D-glucuronic acid 1-phosphate  . It is also related to or classified as glucuronic acids .


The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)(O)[O-]</smiles> is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is a carboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a 2-phospho-L-lactic acid.


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is Euonymine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl); major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is the trisodium salt of citric acid. It has the role of flavouring agent . It has the role of anticoagulant . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribose 1,5-bisphosphate(4-).


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 7-epi-mayteine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A carboxylic acid anion resulting from the deprotonation of all four carboxy groups and the protonation of both of the primary amino groups of selenodiglutathione. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC5C4O5)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,3-epoxy-2,3-dihydrobenzoyl-CoA.


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)OC(=O)C1=CC(=C(C=C1)OC)OC)O)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin.


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is Mayteine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>OC1CN=C(C1)C(O)=O</smiles> <smiles>OC1CN=C(C1)C(O)=O</smiles> is A 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has the role of mouse metabolite . It is a conjugate acid of 4-hydroxy-1-pyrroline-2-carboxylate . It is also related to or classified as 1-pyrrolinecarboxylic acid , dehydroamino acid .


The molecule <smiles>C1C(CSS1)C(=O)O</smiles> is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane.


The molecule <smiles>S(C[C@H](NC(CC[C@@H](C(=O)O)N)=O)C(O)=O)[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H]</smiles> <smiles>S(C[C@H](NC(CC[C@@H](C(=O)O)N)=O)C(O)=O)[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H]</smiles> is DON-10-gamma-glutamylcysteine. Its functional parent is deoxynivalenol . Its functional parent is L-gamma-glutamyl-L-cysteine . It is also related to or classified as trichothecene  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which disubstituted D-galactosyl residue has beta- configuration at the anomeric centre, while the L-fucosyl group at position 2 and the D-galactosyl group at position 3 have alpha- and beta- configuration, respectively.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N)C(=O)O</smiles> is a lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a glucagon-like peptide-1 receptor agonist and a neuroprotective agent. It is a lipopeptide and a polypeptide.


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 7-epi-Euonymine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CCC4[C@H]3CCCC4(C)C)C)C)C</smiles> is a triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position.


The molecule <smiles>CC1=CC(=O)C2=C(C=CC=C2)C1=O</smiles> <smiles>CC1=CC(=O)C2=C(C=CC=C2)C1=O</smiles> is A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of nutraceutical . It has the role of human urinary metabolite . It is also related to or classified as vitamin K , 1,4-naphthoquinones .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F</smiles> is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 7-epi-5-O-benzoyl-5-deacetylperitassine A. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A minor geometrical isomer of roxithromycin. It is also related to or classified as roxithromycin  .


The molecule <smiles>C1=CC(=C(C=C1C(=O)NCCCCCC(=O)O)[N+](=O)[O-])O</smiles> is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.


The molecule <smiles>[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is 10-deacetyl-2-debenzoylbaccatin III. Its functional parent is baccatin III . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>S1[C@]23N(O[C@H]4[C@H](O)C=C[C@H]5[C@]4(C2)O5)C(=O)[C@@H]([C@@H]1C6=C(O)C(OC)=C(OC)C=C6)N(C3=O)C</smiles> <smiles>S1[C@]23N(O[C@H]4[C@H](O)C=C[C@H]5[C@]4(C2)O5)C(=O)[C@@H]([C@@H]1C6=C(O)C(OC)=C(OC)C=C6)N(C3=O)C</smiles> is Penigainamide B. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as a nutraceutical, an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartate(2-).


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)[C@@]2(C)O</smiles> is 2-O-benzoyl-2-deacetylmayteine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2OC(O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2OC(O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO)CO</smiles> is A galactotriose consisting of two beta-D-galactofuranose residues and a D-galactofuranose residue joined in sequence by (1->5) glycosidic bonds. It is also related to or classified as galactotriose .


The molecule <smiles>CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)O)O</smiles> is a monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCC4</smiles> is N-[(5R,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CC[C@H](CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)[O-]</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone(1-).


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 7-epi-euojaponine A. It has the role of metabolite . It is also related to or classified as terpene lactone .


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


The molecule <smiles>N=S=O</smiles> is an imide in which an imino group and an oxo group are both attached to an atom of sulfur.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is sinapoyl D-glucoside. Its functional parent is trans-sinapic acid . It is also related to or classified as D-glucoside  .


The molecule <smiles>OC(CCC/C(=N\CC(O)=O)/C=O)CC</smiles> <smiles>OC(CCC/C(=N\CC(O)=O)/C=O)CC</smiles> is 6-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 1-O-benzoyl-1-deacetyl-9'-deacetoxymekongensine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>N[C@@H](CC[SeH])C(O)=O</smiles> <smiles>N[C@@H](CC[SeH])C(O)=O</smiles> is A selenoamino acid that is the selenium analogue of L-homocysteine. It has the role of mammalian metabolite . It is also related to or classified as selenoamino acid .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O)N</smiles> is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.


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


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


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4Cl</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4Cl</smiles> is 1-[(4R,7R,8S)-5-[(2-chlorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OP(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is a triphosphate ion. It is a conjugate base of a triphosphate(3-). It is a conjugate acid of a triphosphate(5-).


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 9'-Deacetoxymekongensine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is D-galactopyranose . It is also related to or classified as alpha-D-mannoside  .  It is also related to or classified as glycoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. It is an acetate ester, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.


The molecule <smiles>CC1NCCC2=C1C=C(O)C(O)=C2</smiles> <smiles>CC1NCCC2=C1C=C(O)C(O)=C2</smiles> is an isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by a methyl group at position 1 and by hydroxy groups at positions 6 and 7. It is also related to or classified as isoquinolinol .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O</smiles> is a doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.


The molecule <smiles>COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3</smiles> is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.


The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is 1-O-benzoyl-1-deacetylmekongensine. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O</smiles> is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide.


The molecule <smiles>N1=CCCC1C([O-])=O</smiles> <smiles>N1=CCCC1C([O-])=O</smiles> is A 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 1-pyrrolinecarboxylate .


The molecule <smiles>OC(CCCC/C(=N\CC(O)=O)/C=O)C</smiles> <smiles>OC(CCCC/C(=N\CC(O)=O)/C=O)C</smiles> is 7-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(=O)C(CO)(C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is major microspecies at pH 7.3 It is a hydroxy monocarboxylic acid anion and a phosphoric ester. It derives from a 3-oxoisoapionate.


The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is 7-epimekongensine, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>O=C(OC1=C(C(O)=C(C)C=C1C)C)/C(=C/[C@H](CC)C)/C</smiles> <smiles>O=C(OC1=C(C(O)=C(C)C=C1C)C)/C(=C/[C@H](CC)C)/C</smiles> is Asperolan. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C(C)N</smiles> is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)Cl)N</smiles> is an anilide that is N-phenylacetamide substituted by an amino group at position 3 and a chloro group at position 4 respectively. It is an anilide, a member of acetamides, a substituted aniline and a member of monochlorobenzenes.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NO</smiles> is a member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.


The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is mekongensine. It has the role of metabolite . It is also related to or classified as terpene lactone .


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


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol A. It is a conjugate acid of a soyasapogenol A 3-O-beta-glucuronate.


The molecule <smiles>O=C/C(=N\CC(O)=O)/C\C=C\CCC</smiles> <smiles>O=C/C(=N\CC(O)=O)/C\C=C\CCC</smiles> is 1,4-octadienoylglycine. 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]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(S)-HODE. It is an enantiomer of a 9(R)-HODE(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCC\C=C\CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCC\C=C\CCCCC</smiles> is benjaminamide. It has the role of metabolite . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C[C@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> <smiles>C[C@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> is A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has R-configuration. It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol  .


The molecule <smiles>C1=CC2=C(C(=C1)OP(=O)([O-])[O-])C(=CN2)CC[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is a conjugate base of a norbaeocystin.


The molecule <smiles>Nc1c(O)c2ccc([O-])cc2oc1=O</smiles> <smiles>Nc1c(O)c2ccc([O-])cc2oc1=O</smiles> is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCCN=C(N)N)C3=CNC4=CC=CC=C43)O</smiles> is a member of indoles, a member of guanidines and an imidazopyrazine. It has a role as a luciferin. It is a conjugate base of a Cypridina luciferin(1+). It derives from a hydride of an imidazo[1,2-a]pyrazine.


The molecule <smiles>[H]O[H].CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>[H]O[H].CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is isowighteone hydrate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](C[C@H]1O)O)=O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](C[C@H]1O)O)=O)C)C)CC(C)C</smiles> is Flavichalasine J. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>OC(CC/C(=N\CC(O)=O)/C=O)CCC</smiles> <smiles>OC(CC/C(=N\CC(O)=O)/C=O)CCC</smiles> is 5-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C/C(=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OC)/C</smiles> is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is 10-deacetylbaccatin III. Its functional parent is baccatin III . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetracyclic diterpenoid .


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


The molecule <smiles>[H]C(CCO)=CCC(O)=O</smiles> <smiles>[H]C(CCO)=CCC(O)=O</smiles> is A medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. Its functional parent is 3-hexenoic acid .  It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> <smiles>C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. Its functional parent is cis,cis-muconic acid .  It is also related to or classified as enol  . It is also related to or classified as polyunsaturated dicarboxylic acid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> is a CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. It derives from an aldehydo-D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).