The molecule <smiles>COc1ccccc1C(O)=O</smiles> <smiles>COc1ccccc1C(O)=O</smiles> is A  methoxybenzoic acid that is the methyl ether of salicylic acid. It has the role of non-steroidal anti-inflammatory drug . It has the role of flavouring agent . It is a conjugate acid of O-methylsalicylate . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>C1[C@@]2([C@]3(C=C[C@]4(C(=C3CC[C@@]2(C=CC1)[H])CC[C@@]4([C@H](C)CCC(O)=O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C=C[C@]4(C(=C3CC[C@@]2(C=CC1)[H])CC[C@@]4([C@H](C)CCC(O)=O)[H])C)[H])C</smiles> is A C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is also related to or classified as C24-steroid , 5beta steroid , steroid acid .


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


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[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](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as glycoside  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an alpha-L-rhamnoside and a quercetin O-glycoside. It derives from a beta-D-allose.


The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\CCCCCCCC)O)=O</smiles> <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\CCCCCCCC)O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 8 of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 18:1  . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. Its functional parent is quinovose . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H][C@]12CN3CCC4=C(NC5=C4C=CC=C5)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC</smiles> <smiles>[H][C@]12CN3CCC4=C(NC5=C4C=CC=C5)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate of ursocholic acid. It has a role as a human metabolite and a rat metabolite. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.


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


The molecule <smiles>C[C@@](CCO)(CC(=O)[O-])O</smiles> is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate.


The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)O)C)[C@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C/C</smiles> <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)O)C)[C@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C/C</smiles> is O-demethylpaulomycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C[C@@H](C)[N+]#[C-])=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C[C@@H](C)[N+]#[C-])=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as (3R)-3-isocyanoyl-fatty acid adenylate(1-)  .


The molecule <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of ajmalicine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. It is a methyl-branched fatty acid, a long-chain fatty acid and a branched-chain saturated fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoate.


The molecule <smiles>[Cl-].[Cl-].[Cl-].[H]C(=O)O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])OC([H])=O</smiles> <smiles>[Cl-].[Cl-].[Cl-].[H]C(=O)O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])OC([H])=O</smiles> is A binuclear oxo-bridged Ru compound that selectively inhibits mitochondrial calcium uniporter mediated Ca(2+)-uptake with nanomolar potency in cells. It has the role of mitochondrial calcium uniporter inhibitor . It has the role of calcium channel blocker . It has the role of cardioprotective agent . It is also related to or classified as ruthenium coordination entity .


The molecule <smiles>Br[H]</smiles> <smiles>Br[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and bromine atoms. It has the role of mouse metabolite . It is a conjugate acid of bromide .  It is also related to or classified as hydrogen halide  . It is also related to or classified as gas molecular entity , mononuclear parent hydride .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-mannose . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> <smiles>C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is A heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as yohimban alkaloid , organic heteropentacyclic compound .


The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c1O</smiles> is Filixic acid BBB. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O</smiles> is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside derivative that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-glucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , glycosyl glycoside derivative .


The molecule <smiles>ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\C=C\CN4CCCCC4)=C(OC)C3)C=CC1F</smiles> <smiles>ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\C=C\CN4CCCCC4)=C(OC)C3)C=CC1F</smiles> is A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as enamide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , quinazolines , secondary amino compound , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(\C=C\C)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(\C=C\C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as (2E)-2-fatty-enoyladenylate(1-)  .


The molecule <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of tetrahydroalstonine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F</smiles> <smiles>[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F</smiles> is the hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has the role of serotonergic agonist . It has the role of appetite depressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as hydrochloride , organoammonium salt .


The molecule <smiles>[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> <smiles>[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has the role of serotonergic agonist . It has the role of appetite depressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as fenfluramine hydrochloride  .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->3)-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->3)-Glcp  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate It is a conjugate base of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>OC(=O)CC1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)CC1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by nitro, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has the role of hapten . It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as dinitrophenol  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O</smiles> <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O</smiles> is A methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has the role of plant metabolite . It is a conjugate acid of 3,5-dimethoxybenzoate . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.


The molecule <smiles>O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> <smiles>O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It is also related to or classified as hydrate .


The molecule <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCCCCCC[C@H](C=C1C)C)CC)COC)CCC</smiles> <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCCCCCC[C@H](C=C1C)C)CC)COC)CCC</smiles> is Megovalicin G. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide unit consisting of N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and (at the reducing end) N-acetyl-D-glucosamine residues all linked (1->3), to the beta-galactosyl residue is linked also (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O</smiles> is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.


The molecule <smiles>O=C1OC2=C(C=CC(=C2)O[C@H]3OC([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2)O[C@H]3OC([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> is TPU-0031-A.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O</smiles> <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O</smiles> is mitomycin C. It has the role of alkylating agent . It has the role of antineoplastic agent . It is a conjugate acid of mitomycin C(1-) . It is also related to or classified as mitomycin .


The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. Its functional parent is 3,5-dimethoxybenzoic acid . Its functional parent is (-)-borneol . It is also related to or classified as monoterpenoid , benzoate ester , carbobicyclic compound , dimethoxybenzene .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is alpha-D-galactose . Its functional parent is alpha-D-glucosamine . It is also related to or classified as primary amino compound , glycosyl glycoside derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as an algal metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12</smiles> <smiles>COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as organic cation , xanthene dye .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CO)CO</smiles> is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol.


The molecule <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)OC</smiles> <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)OC</smiles> is A cinnamate ester that is the methyl ester of 4-coumaric acid. It has the role of antifungal agent . It has the role of melanin synthesis inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is 4-coumaric acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as cinnamate ester .


The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC(F)(F)F)Cl)=O</smiles> <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC(F)(F)F)Cl)=O</smiles> is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor .  It is also related to or classified as ether  . It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as beta-triketone , cyclic ketone , aromatic ketone , monochlorobenzenes .


The molecule <smiles>CCC(C)C(=O)C([O-])=O</smiles> <smiles>CCC(C)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is valerate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as branched-chain keto acid anion .


The molecule <smiles>C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with a (1R,2S,4R)-configuration. It is also related to or classified as dihydrocarveol  .


The molecule <smiles>C=1(C(=CC(=CC1)C(OC(C)(C)C)=O)OC)O</smiles> <smiles>C=1(C(=CC(=CC1)C(OC(C)(C)C)=O)OC)O</smiles> is A benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is also related to or classified as tert-butyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzoate ester .


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)CCO</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)CCO</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCC/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer).


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as glycoside  .


The molecule <smiles>C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O</smiles> <smiles>C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O</smiles> is A deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is also related to or classified as alpha,omega-dicarboxylic acid , C4-dicarboxylic acid , deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>COC(\C=C\C1=CC=C(C=C1)O)=O</smiles> <smiles>COC(\C=C\C1=CC=C(C=C1)O)=O</smiles> is (E)-4-coumaric acid methyl ester. It is also related to or classified as 4-coumaric acid methyl ester  .


The molecule <smiles>CCC(C)COC(C)=O</smiles> <smiles>CCC(C)COC(C)=O</smiles> is the  acetate ester of 2-methylbutan-1-ol. It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is 2-methylbutan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylofuranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>CC[C@H]1C[C@@]23C(=O)/C(=C(\\[C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4C/C=C/C/C(=C/[C@]2(C=C1C(=O)O)C)/C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)NC(=O)C7=C(C=C(N7)Cl)Cl)O)C)CC)/O)/C(=O)O3</smiles> is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles.


The molecule <smiles>C1=C(C(=CC2=C1[C@]([NH2+]CC2)(C)C(=O)[O-])O)O</smiles> <smiles>C1=C(C(=CC2=C1[C@]([NH2+]CC2)(C)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as isoquinolines .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> <smiles>O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has the role of radioopaque medium . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a member of dihydroflavonols, a polyphenol, an aromatic ketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.


The molecule <smiles>C1(C2CC34C(C1(OC2(CC3OC(=O)[C@@]5(CCC(CN5)(C)C)[H])C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> <smiles>C1(C2CC34C(C1(OC2(CC3OC(=O)[C@@]5(CCC(CN5)(C)C)[H])C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as oxolane  .


The molecule <smiles>COc1cc(ccc1O)C(O)=O</smiles> <smiles>COc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has the role of plant metabolite . It is a conjugate acid of vanillate . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\C(CCCCCCC)O)=O</smiles> <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\C(CCCCCCC)O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 11 of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 18:1  . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion .


The molecule <smiles>O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is arbutamine. It has the role of beta-adrenergic agonist . It has the role of cardiotonic drug . It is also related to or classified as catecholamine  .


The molecule <smiles>S(O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> is A disaccharide derivative that is alpha-D-Galp-(1->4)-beta-D-Glcp in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCC(C)CCCC(C)C</smiles> <smiles>CCCCCCCCCCCC(C)CCCC(C)C</smiles> is A branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has the role of fungal metabolite . It is also related to or classified as alkane  .


The molecule <smiles>[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1</smiles> <smiles>[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1</smiles> is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug, a nitric oxide donor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a nitrate ester, a carboxylic ester and a methoxynaphthalene. It derives from a naproxen and a butane-1,4-diol.


The molecule <smiles>C1(C2CC34C(C1(OC2(CC3)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> <smiles>C1(C2CC34C(C1(OC2(CC3)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as oxolane  .


The molecule <smiles>C(C1=CC(=C(C=C1)O)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> <smiles>C(C1=CC(=C(C=C1)O)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid  with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has the role of geroprotector . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of plant metabolite . Its functional parent is (-)-borneol . Its functional parent is vanillic acid .   It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , monoterpenoid , benzoate ester , carbobicyclic compound .


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O</smiles> is heptaanionic form of precorrin-2. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as precorrin carboxylic acid anion .


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 glycosylmannose consisting of alpha-D-galactopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as glycoside  .


The molecule <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)CC</smiles> <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)CC</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite .    It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , monocarboxylic acid , organic heterobicyclic compound , primary amino compound .


The molecule <smiles>CC(=O)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO</smiles> is a glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a glycal derivative and a member of acetamides.


The molecule <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@@]2([C@]3(CO3)C)[H])C</smiles> <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@@]2([C@]3(CO3)C)[H])C</smiles> is (2S)-2-[(1S,4R,5S)-4,8-dimethylspiro[4.5]dec-7-en-1-yl]-2-methyloxirane. It is also related to or classified as epoxide  . It is also related to or classified as spiro compound .


The molecule <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Br)Br</smiles> <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Br)Br</smiles> is 2-(2,6-Dibromophenyl)-3-(4-methyl-6-trifluoromethylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as organobromine compound  .


The molecule <smiles>Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> <smiles>Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has the role of aquaretic . It has the role of antibacterial drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-formyl amino acid , N-acyl-L-tyrosine .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a N-docosanoylsphingosine-1-phosphate.


The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2SCC(=O)N2C3=NC=4C(C=C3)=CC=CC4)F</smiles> <smiles>C=1(C(=C(Cl)C=CC1)C2SCC(=O)N2C3=NC=4C(C=C3)=CC=CC4)F</smiles> is 2-(2-Chloro-6-fluoro-phenyl)-3-(2-quinolyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>[C@H]1(OP([O-])(OP([O-])(=O)[O-])=O)[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O</smiles> <smiles>[C@H]1(OP([O-])(OP([O-])(=O)[O-])=O)[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@](CCO)(CC(=O)O)O</smiles> is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.


The molecule <smiles>CON(C)C(=O)c1ccccc1</smiles> <smiles>CON(C)C(=O)c1ccccc1</smiles> is the Weinreb amide of benzoic acid. It is also related to or classified as Weinreb amide  .


The molecule <smiles>C12(SCC(N1C3=NC=CC=C3)=O)CCN(CC2)CC4=CC=CC=C4</smiles> <smiles>C12(SCC(N1C3=NC=CC=C3)=O)CCN(CC2)CC4=CC=CC=C4</smiles> is 8-Benzyl-4-pyridin-2-yl-1-thia-4,8-diazaspiro[4.5]decan-3-one. It has the role of anticoronaviral agent . It is also related to or classified as piperidines .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.


The molecule <smiles>[H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> <smiles>[H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> is hydroxocobalamin. It has the role of anti-anaemic agent . It has the role of antidote to cyanide poisoning . It is also related to or classified as cobalamins .


The molecule <smiles>C=1C2=C(C=CC1C#CC(C)(C)O)NC3=C2C4=C(CC3)C=NC(=N4)N</smiles> <smiles>C=1C2=C(C=CC1C#CC(C)(C)O)NC3=C2C4=C(CC3)C=NC(=N4)N</smiles> is an indolyl pyrimidinamine compound resulting from the Sonogashira coupling of 10-bromo-6,7-dihydro-5H-pyrimido[5,4-c]carbazol-2-amine with 2-methylbut-3-yn-2-ol. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 3-hydroxyoctadecanoic acid . It is a conjugate acid of 3-hydroxyoctadecanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>NP(O)O</smiles> <smiles>NP(O)O</smiles> is A derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino. It is also related to or classified as phosphorous acid derivative .


The molecule <smiles>C1(/C=C(/C=C\2/SC3=C(C=C(C(=C3)C)C)N2CC)\CC)=[N+](CC)C=4C=CC=5C(=CC=CC5)C4S1</smiles> <smiles>C1(/C=C(/C=C\2/SC3=C(C=C(C(=C3)C)C)N2CC)\CC)=[N+](CC)C=4C=CC=5C(=CC=CC5)C4S1</smiles> is 3-Ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium. It has the role of anticoronaviral agent . It is also related to or classified as naphthothiazole .


The molecule <smiles>CSCCC(=O)C(=O)COP(O)(O)=O</smiles> <smiles>CSCCC(=O)C(=O)COP(O)(O)=O</smiles> is 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It is a conjugate acid of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) . It is also related to or classified as aliphatic sulfide , oxoalkyl phosphate , alpha-diketone .


The molecule <smiles>C(CCCCCCCCCO)CCCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 21-hydroxyhenicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 21-hydroxyhenicosanoic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of alpha-L-fucose, beta-D-galactose and beta-D-glucose residues joined by sequential (1->2)- and (1->3)-linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>C=1C=C2SC(=[N+](C2=CC1)CC)/C=C/3\CC(C)CC(=C3)/C=C/C=C/4\N(C5=C(S4)C=CC=C5)CC</smiles> <smiles>C=1C=C2SC(=[N+](C2=CC1)CC)/C=C/3\CC(C)CC(=C3)/C=C/C=C/4\N(C5=C(S4)C=CC=C5)CC</smiles> is (2Z)-3-Ethyl-2-[[(3Z)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methylcyclohexen-1-yl]methylidene]-1,3-benzothiazole. It has the role of anticoronaviral agent . It is also related to or classified as benzothiazoles .


The molecule <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)C</smiles> <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)C</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite .    It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , monocarboxylic acid , organic heterobicyclic compound , primary amino compound .


The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C)C=COC3)CC4=C(O)C=CC=C4)C</smiles> <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C)C=COC3)CC4=C(O)C=CC=C4)C</smiles> is Emestrin L. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC/C=C/C=O</smiles> is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.


The molecule <smiles>CCC(C)(O)C(=O)C([O-])=O</smiles> <smiles>CCC(C)(O)C(=O)C([O-])=O</smiles> is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. Its functional parent is valerate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion , branched-chain saturated fatty acid anion .


The molecule <smiles>[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1C(=CC=C(N(C)C)C1)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> <smiles>C=1C(=CC=C(N(C)C)C1)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> is 2-(4-Dimethylaminophenyl)-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>O1C(OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 1''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is (S)-3-hydroxyoctadecanoyl-CoA. Its functional parent is (S)-3-hydroxyoctadecanoic acid . It is a conjugate acid of (3S)-3-hydroxyoctadecanoyl-CoA(4-) . It is also related to or classified as 3-hydroxyoctadecanoyl-CoA  .


The molecule <smiles>[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC</smiles> <smiles>[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC</smiles> is 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate. It is a conjugate acid of 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-) .    It is also related to or classified as methyl sulfide  . It is also related to or classified as aliphatic sulfide , oxoalkyl phosphate , hydroxyalkyl phosphate .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O</smiles> is a quercetin sulfate with a sulfo group at position 3. It is a tetrahydroxyflavone and a quercetin sulfate. It is a conjugate acid of a quercetin 3-sulfate(2-).


The molecule <smiles>Br/C=C/C#CCCCCCCCC/C=C/CCCC(=O)OC</smiles> <smiles>Br/C=C/C#CCCCCCCCC/C=C/CCCC(=O)OC</smiles> is methyl (5E,17E)-18-bromooctadeca-5,17-dien-15-ynoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1=CC(=CC=C1C2SCC(N2C3=NC=CC=C3)=O)C4=C5C(=NC=C4)C=CC=C5</smiles> <smiles>C1=CC(=CC=C1C2SCC(N2C3=NC=CC=C3)=O)C4=C5C(=NC=C4)C=CC=C5</smiles> is 3-Pyridin-2-yl-2-(4-quinolin-4-ylphenyl)-1,3-thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>C1(=C(C=C2C(=C1)CCN([C@@H]2C)C)O)O</smiles> <smiles>C1(=C(C=C2C(=C1)CCN([C@@H]2C)C)O)O</smiles> is (R)-N-Methylsalsolinol. Its functional parent is (R)-salsolinol . It is also related to or classified as isoquinolines .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tripeptide composed of L-isoleucine, L-lrucine, and L-proline joined in sequence by peptide linkages. Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>O1[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is 1''-O-acetyl-ADP-alpha-D-ribose(2-). It is also related to or classified as 1''-O-acetyl-ADP-D-ribose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CSCCC(=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>CSCCC(=O)C(=O)COP([O-])([O-])=O</smiles> is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C[C@]([C@@]2(CCC(=C)[C@@H]([C@@]2(C)C1)CCC3=CCOC3=O)[H])(C)C(=O)O</smiles> <smiles>C1C[C@]([C@@]2(CCC(=C)[C@@H]([C@@]2(C)C1)CCC3=CCOC3=O)[H])(C)C(=O)O</smiles> is Pinusolidic acid. It has the role of anticoronaviral agent . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@@]1(CC[C@@H](C([C@@H]1CC[C@@]2([C@H](CC=C3[C@H]2CC4=C(C=CC(=C4)C(=O)O)OC3)Br)C)(C)C)Br)O</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.


The molecule <smiles>O=C1C(O)=C(O)C(=O)C=2C1=C(O)C=C(OC)C2</smiles> <smiles>O=C1C(O)=C(O)C(=O)C=2C1=C(O)C=C(OC)C2</smiles> is 7-O-methylspinochrome B (2, 3,5trihydroxy-7-methoxy-l , 4-naphthoquinone). It is also related to or classified as naphthoquinone .


The molecule <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'. It has the role of fluorochrome . Its functional parent is fluorescin . It is a conjugate acid of rose bengal(2-) .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as phenols  . It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids , xanthene dye .


The molecule <smiles>C1(=C(C=C2C(=C1)CC[NH+]([C@@H]2C)C)O)O</smiles> <smiles>C1(=C(C=C2C(=C1)CC[NH+]([C@@H]2C)C)O)O</smiles> is the conjugate acid of (R)-N-methylsalsolinol obtained by protonation of the imino group; major species at pH 7.3. It is a conjugate acid of (R)-N-Methylsalsolinol . It is also related to or classified as isoquinolines .


The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)O)N)=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)O)N)=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> is A nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. Its functional parent is D-4-hydroxyphenylglycine . Its functional parent is L-homoserine .  It is also related to or classified as phenols  . It is also related to or classified as nocardicin , aromatic ether , dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O</smiles> <smiles>[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O</smiles> is an organic lithium salt which is the dilithium salt of squaric acid. It is also related to or classified as organic lithium salt .


The molecule <smiles>O=C(O)[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](C(C(=O)CC5)(C)C)(CC4)[H])C)(CC3)[H])C)(CC1)C)[H])([C@@H](CC2)C(=C)C)[H]</smiles> <smiles>O=C(O)[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](C(C(=O)CC5)(C)C)(CC4)[H])C)(CC3)[H])C)(CC1)C)[H])([C@@H](CC2)C(=C)C)[H]</smiles> is Betulonic acid. It has the role of anticoronaviral agent . It is also related to or classified as triterpenoid  .


The molecule <smiles>COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12</smiles> <smiles>COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12</smiles> is the tetracation of sodium green, a fluorescent dye. It has the role of fluorochrome . It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. It is a fatty acid ester, a fatty amide and a N,O-diacylethanolamine. It derives from an ethanolamine and an oleic acid.


The molecule <smiles>C[C@H]1[NH2+]CCC2=C1C=C(O)C(O)=C2</smiles> <smiles>C[C@H]1[NH2+]CCC2=C1C=C(O)C(O)=C2</smiles> is A secondary ammonium ion that is the conjugate acid of (R)-salsolinol obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of (R)-salsolinol . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O</smiles> <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O</smiles> is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate acid of isonocardicin A(2-) . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(hexylsulfonylamino)-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCOS(=O)OCCC</smiles> <smiles>CCCOS(=O)OCCC</smiles> is A sulfite ester that is the dipropyl ester of sulfurous acid. It is also related to or classified as sulfite ester .


The molecule <smiles>COC(=O)C(C(=O)OC\C=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1</smiles> <smiles>COC(=O)C(C(=O)OC\C=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1</smiles> is A tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is also related to or classified as methyl ester  . It is also related to or classified as sulfone  . It is also related to or classified as tosylmalonate ester .


The molecule <smiles>C(C(C(C(=O)[O-])O)C(=O)[O-])[P+](=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid.


The molecule <smiles>CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C</smiles> is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@]2([C@]3([H])C(N[C@H](C4=C(C=5C(O)=CC=C([C@]([H])(C(=O)N3)NC(O)[C@@]6(NC(=O)[C@@]7([H])NC(=O)[C@](CC=8C=C(Cl)C(OC9=C(O)C(=CC6=C9)OC=%10C(Cl)=CC2=CC%10)=CC8)([H])NC(=O)[C@H](N%11N=NC(COCCOCCOCCOCCN%12C=C(COCCCCCCCC)N=N%12)=C%11)C=%13C=C(C(=CC%13)O)OC=%14C=C7C=C(C%14)O)[H])C5)C(O)=CC(O)=C4)C(=O)O)=O)[H])O[C@@H]1CO)NC(=O)C)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@]2([C@]3([H])C(N[C@H](C4=C(C=5C(O)=CC=C([C@]([H])(C(=O)N3)NC(O)[C@@]6(NC(=O)[C@@]7([H])NC(=O)[C@](CC=8C=C(Cl)C(OC9=C(O)C(=CC6=C9)OC=%10C(Cl)=CC2=CC%10)=CC8)([H])NC(=O)[C@H](N%11N=NC(COCCOCCOCCOCCN%12C=C(COCCCCCCCC)N=N%12)=C%11)C=%13C=C(C(=CC%13)O)OC=%14C=C7C=C(C%14)O)[H])C5)C(O)=CC(O)=C4)C(=O)O)=O)[H])O[C@@H]1CO)NC(=O)C)O</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-[4-[2-[2-[2-[2-[4-(octoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of isonocardicin A(1-) . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O</smiles> <smiles>NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O</smiles> is A biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has the role of biomarker . It is also related to or classified as biphenyls , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@H]1C[C@@H](O)C3)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@H]1C[C@@H](O)C3)CCC2</smiles> is L-Prolylhydroxy-L-proline diketopiperazi. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(OC(C1(CC=2C=CC=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(F)=CC5)C14)=O)C</smiles> <smiles>C(OC(C1(CC=2C=CC=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(F)=CC5)C14)=O)C</smiles> is Ethyl 7-benzyl-1-[(4-fluorophenyl)methyl]-5-phenyl-4,6-dihydrotriazolo[4,5-c]pyridine-7-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as triazolopyridine .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 2-methyloctadecanoate.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)[NH3+])O)O)[NH3+]</smiles> is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C(=O)C=[N+]=[N-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]</smiles> <smiles>CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C(=O)C=[N+]=[N-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]</smiles> is photoactivatable Ca2+ scavenger.  It is also related to or classified as aromatic carboxylate  . It is also related to or classified as aromatic compound .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-]</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. It derives from a 4-nitrophenol. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.


The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O</smiles> <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O</smiles> is 1,12-di-L-ascorbyl dodecanedioate. It has the role of bolaamphiphile . Its functional parent is L-ascorbic acid . Its functional parent is dodecanedioic acid .  It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>CC(=O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>CC(=O)[C@@H](O)COP(O)(O)=O</smiles> is (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate acid of (2S)-2-hydroxy-3-oxobutyl phosphate(2-) . It is also related to or classified as 2-hydroxy-3-oxobutyl phosphate  .


The molecule <smiles>C(CC(=O)[O-])CSSCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is a conjugate base of a 4,4'-disulfanyldibutanoic acid.


The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@H]1[C@@H](CCCCCCCC)O1)=O</smiles> <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@H]1[C@@H](CCCCCCCC)O1)=O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 18:0  . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion .


The molecule <smiles>ClC1=CC=CC(Cl)=C1CSC1=NN=C(S1)C1=NC=CN=C1</smiles> <smiles>ClC1=CC=CC(Cl)=C1CSC1=NN=C(S1)C1=NC=CN=C1</smiles> is A member of the class of  thiadiazoles  that is 1,3,4-thiadiazole substituted by pyrazin-2-yl and (2,6-dichlorobenzyl)sulfanediyl groups at positions 2 and 5, respectively. It is a selective activator of mechanosensitive channel piezo1. It has the role of piezo1 agonist . It has the role of glycine transporter 2 inhibitor . It is also related to or classified as organic sulfide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as thiadiazoles , pyrazines , aromatic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It is the carbohydrate portion of ganglioside GA1. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp  . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCOCCC(C)=O</smiles> <smiles>CCCOCCC(C)=O</smiles> is A ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is also related to or classified as ketone  . It is also related to or classified as ether  .


The molecule <smiles>[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O</smiles> <smiles>[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O</smiles> is an organic sodium salt which is the disodium salt of squaric acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC</smiles> is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It derives from a 2-butoxyethanol.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Leu-Ala. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CN)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)O)CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)N)CC(C)C)CCCCN)CC8=CC=CC=C8)CC(C)C)CCCCN)CO)CCCCN)CC9=CNC%10=CC=CC=C%109)CC%11=CNC%12=CC=CC=C%12%11)CC%13=CC=CC=C%13)CCC(=O)O</smiles> <smiles>CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CN)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)O)CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)N)CC(C)C)CCCCN)CC8=CC=CC=C8)CC(C)C)CCCCN)CO)CCCCN)CC9=CNC%10=CC=CC=C%109)CC%11=CNC%12=CC=CC=C%12%11)CC%13=CC=CC=C%13)CCC(=O)O</smiles> is peptide that acts as a mechanosensitive ion channel blocker. It is also related to or classified as polypeptide  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.


The molecule <smiles>CC(=O)[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)COP([O-])([O-])=O</smiles> is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C(=O)[C@H](C(=O)O)O)O</smiles> is the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a (R)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of three N-acetyl-beta-D-galactosamine residues linked (1->4). It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O</smiles> is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)CCC(CCCCC)=O</smiles> <smiles>[C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)CCC(CCCCC)=O</smiles> is 13,14-dihydro-15-keto PGF2alpha isopropyl ester. Its functional parent is 13,14-dihydro-15-keto-PGF2alpha . It is also related to or classified as ketone  . It is also related to or classified as isopropyl ester  . It is also related to or classified as prostaglandins Falpha  .


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CC(=O)C(O)COP(O)(O)=O</smiles> <smiles>CC(=O)C(O)COP(O)(O)=O</smiles> is 2-hydroxy-3-oxobutyl phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxoalkyl phosphate , hydroxyalkyl phosphate .


The molecule <smiles>CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32</smiles> is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+).


The molecule <smiles>C=1(C2=CC(=C(C(=C2)OC)O)OC)OC3=C(C(=O)C1OC)C(O)=CC(=C3)[O-]</smiles> <smiles>C=1(C2=CC(=C(C(=C2)OC)O)OC)OC3=C(C(=O)C1OC)C(O)=CC(=C3)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OCC(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>OCC(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. Its functional parent is glycerol . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>C=1C(=CC=CC1[C@H](C[NH2+]C)O)O</smiles> <smiles>C=1C(=CC=CC1[C@H](C[NH2+]C)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is a conjugate acid of phenylephrine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C/C(=C\\CC/C(=C/CC1C(=CC(=O)O1)CO)/CO)/CC[C@@H]2[C@@](CCCC2(C)C)(C)O</smiles> is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide.


The molecule <smiles>[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is isocitrate(1-). It is a conjugate acid of isocitrate(2-) . It is also related to or classified as tricarboxylic acid monoanion .


The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C(CCCCCCCCCCCCC)CCCCCCCCCC(OCC(O)CO)=O</smiles> <smiles>C(CCCCCCCCCCCCC)CCCCCCCCCC(OCC(O)CO)=O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has the role of plant metabolite . Its functional parent is glycerol . Its functional parent is tetracosanoic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(C)C</smiles> is A branched alkane consisting of icosane bearing a single methyl substituent at position 2. It is also related to or classified as alkane  .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)Cl</smiles> is a monochlorobenzoic acid carrying a chloro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-chlorobenzoate.


The molecule <smiles>C1(C(C=CC1=O)CC([O-])=O)C/C=C\CC</smiles> <smiles>C1(C(C=CC1=O)CC([O-])=O)C/C=C\CC</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3. It is also related to or classified as jasmonic acid anion  .


The molecule <smiles>[Ca++].[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O.[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O</smiles> <smiles>[Ca++].[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O.[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O</smiles> is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as organic calcium salt .


The molecule <smiles>N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O</smiles> is DD-dityrosine. It is also related to or classified as dityrosine  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>ClC1=CC=C(C2=N[C@H](C=3N(C=4SC(=C(C42)C)C)C(=NN3)C)CC(=O)NC5=CC=C(O)C=C5)C=C1</smiles> <smiles>ClC1=CC=C(C2=N[C@H](C=3N(C=4SC(=C(C42)C)C)C(=NN3)C)CC(=O)NC5=CC=C(O)C=C5)C=C1</smiles> is 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C12=C(OC(C3=CC=C(O)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> <smiles>C12=C(OC(C3=CC=C(O)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC/C=C/C=C/C=C\\C=C/CCCCC(=O)CCC(=O)O</smiles> is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>OS(=O)(=O)c1ccc2ccccc2c1</smiles> <smiles>OS(=O)(=O)c1ccc2ccccc2c1</smiles> is A naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as naphthalenesulfonic acid .


The molecule <smiles>[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O</smiles> <smiles>[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O</smiles> is N,N'-diformyldityrosine. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is dityrosine . It is also related to or classified as biphenyls , N-formyl amino acid .


The molecule <smiles>[H]C(CS(O)=O)=O</smiles> <smiles>[H]C(CS(O)=O)=O</smiles> is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is a conjugate acid of 2-sulfinoacetaldehyde(1-) . It is also related to or classified as organosulfinic acid  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>C(CCCC(CCCC(C=C)=C)C)(CCCC(C)C)C</smiles> <smiles>C(CCCC(CCCC(C=C)=C)C)(CCCC(C)C)C</smiles> is A diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has the role of antimicrobial agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as alkene  . It is also related to or classified as diterpene  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)O[C@H]2[C@@H]([C@@H](C(=CO2)C(OC)=O)CC=O)C=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)O[C@H]2[C@@H]([C@@H](C(=CO2)C(OC)=O)CC=O)C=C</smiles> is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .   It is also related to or classified as enoate ester  . It is also related to or classified as pyrans , secoiridoid glycoside .


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


The molecule <smiles>[S@](=O)(C=1C2=NC=C(O)C3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> <smiles>[S@](=O)(C=1C2=NC=C(O)C3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> is 9-deoxycurtisin. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>ClC1=C(O)C(Cl)=CC(=C1)C(=O)NC(C(=O)O)CC2NC(C(=O)O)(C(O)C(N)C(=O)O)CC2</smiles> <smiles>ClC1=C(O)C(Cl)=CC(=C1)C(=O)NC(C(=O)O)CC2NC(C(=O)O)(C(O)C(N)C(=O)O)CC2</smiles> is Kaitocephalin. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>[H]C(CS([O-])=O)=O</smiles> <smiles>[H]C(CS([O-])=O)=O</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is also related to or classified as organosulfinate oxoanion  .


The molecule <smiles>OC1CC(=O)c2c(O)cc(O)cc2C1</smiles> <smiles>OC1CC(=O)c2c(O)cc(O)cc2C1</smiles> is A cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is also related to or classified as phenols  . It is also related to or classified as cyclic ketone , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O</smiles> is the D-enantiomer of cystine. It has the role of EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor . It is also related to or classified as cystine  .


The molecule <smiles>CNC[C@H](O)c1cccc(O)c1</smiles> <smiles>CNC[C@H](O)c1cccc(O)c1</smiles> is A member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of cardiotonic drug . It has the role of protective agent . It has the role of mydriatic agent . It has the role of vasoconstrictor agent . It has the role of nasal decongestant .  It is also related to or classified as phenols  . It is also related to or classified as phenylethanolamines , secondary amino compound .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O</smiles> is A Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. Its functional parent is glutathione . It is a conjugate acid of S-sulfanylglutathionate(1-) . It is also related to or classified as S-substituted glutathione  . It is also related to or classified as tripeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is (-)-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C[Se+](C)C</smiles> is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has a role as a human xenobiotic metabolite. It derives from a dimethylselenide.


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of  coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is scopoletin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as coumarins , monosaccharide derivative .


The molecule <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)OCC(CO)O</smiles> <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)OCC(CO)O</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion that is the tautomer of cystine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=CC)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=CC)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC</smiles> is a lignan isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a lignan and a member of guaiacols.


The molecule <smiles>COc1cc2ccc(=O)oc2cc1O</smiles> <smiles>COc1cc2ccc(=O)oc2cc1O</smiles> is A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has the role of plant growth regulator . It has the role of plant metabolite . Its functional parent is umbelliferone . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate acid of tetracenomycin D3(2-) . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC(OCC(CO)O)=O)\C/C=C\CCCCC</smiles> <smiles>C(=C\C/C=C\C/C=C\CCCCCC(OCC(CO)O)=O)\C/C=C\CCCCC</smiles> is A 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of cyclooxygenase 2 inhibitor . Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2</smiles> is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has the role of anabolic agent . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>C([C@H]([NH3+])CSSC[C@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> <smiles>C([C@H]([NH3+])CSSC[C@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> is A cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is also related to or classified as cystine zwitterion  .


The molecule <smiles>[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C</smiles> <smiles>[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C</smiles> is an organosiloxane that is heptasiloxane in which all the hydrogens have been replaced by methyl groups. It is also related to or classified as organosiloxane .


The molecule <smiles>O=C(OC/C=C/CCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> <smiles>O=C(OC/C=C/CCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354b. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is Meso-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has the role of metabolite . It has the role of antidepressant . It has the role of muscarinic antagonist . It has the role of mydriatic agent . It has the role of antiemetic . It has the role of antispasmodic drug . It has the role of anaesthesia adjuvant . It has the role of adjuvant . Its functional parent is (S)-tropic acid . It is also related to or classified as epoxide  . It is also related to or classified as propanoate ester  . It is also related to or classified as tropane alkaloid , tertiary amino compound .


The molecule <smiles>CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-]</smiles> is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a conjugate base of a prohexadione.


The molecule <smiles>CC[C@H](O)C(O)=O</smiles> <smiles>CC[C@H](O)C(O)=O</smiles> is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a conjugate acid of (S)-2-hydroxybutyrate . It is also related to or classified as 2-hydroxybutyric acid  . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin E. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>OCC(COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>OCC(COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has the role of food emulsifier . Its functional parent is glycerol . Its functional parent is erucic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> <smiles>Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(O)/C=C\NC(=O)[C@@H](O)C(C)C</smiles> <smiles>O=C(O)/C=C\NC(=O)[C@@H](O)C(C)C</smiles> is Enamidin. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12</smiles> <smiles>C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12</smiles> is sanguinarine. It is also related to or classified as benzophenanthridine alkaloid , alkaloid antibiotic , botanical anti-fungal agent .


The molecule <smiles>C1=CNC(=O)NC1=O</smiles> is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one.