The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N</smiles> is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxy-3,5-dihydromonacolin L acid.


The molecule <smiles>C=1C=CC=CC1C(C(C)=O)O</smiles> <smiles>C=1C=CC=CC1C(C(C)=O)O</smiles> is A secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1.  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as benzenes , methyl ketone .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pterin phosphate, a member of neopterins and a dihydropterin. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 7,8-dihydroneopterin 3'-triphosphate(4-).


The molecule <smiles>[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> <smiles>[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> is adamantan-1-aminium. It is a conjugate acid of amantadine . It is also related to or classified as ammonium ion derivative , adamantanes .


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C</smiles> is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.


The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@@H](CCO[C@H]7O5)OC)O)O</smiles> is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]3CCC(=O)N3</smiles> is an 8 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a tautomer of a neurotensin (1-8) dizwitterion.


The molecule <smiles>OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> <smiles>OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> is coumarin 343. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>CCN[C@@H](C)CC1=CC(=CC=C1)C(F)(F)F</smiles> is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5</smiles> is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It derives from a 17beta-estradiol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O</smiles> is a trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively.


The molecule <smiles>C(=C\\C(=O)O)\\C(=O)N</smiles> is a dicarboxylic acid monoamide of maleamic acid. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It is a dicarboxylic acid monoamide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a maleic acid. It is a conjugate acid of a maleamate.


The molecule <smiles>CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C</smiles> is polypodine B. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 26-hydroxy steroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid , 5beta-hydroxy steroid .


The molecule <smiles>C(C(=O)C=O)OP(=O)(O)O</smiles> is a 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of a hydroxypyruvaldehyde phosphate(2-).


The molecule <smiles>C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC([C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)C)C)C</smiles> is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12643. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCO)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It derives from a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-).


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


The molecule <smiles>C(COP(=O)(O)O)N=C=S</smiles> is a monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. It is an isothiocyanate and a monoalkyl phosphate. It derives from an ethyl dihydrogen phosphate.


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Mannose in its six-membered ring form. It has the role of metabolite . It is also related to or classified as D-mannose  . It is also related to or classified as mannopyranose  . It is also related to or classified as D-aldohexose .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]</smiles> is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.


The molecule <smiles>C1=CC(=C2C(=C1)N=NS2)C(=O)O</smiles> is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and hexanoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a hexanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-docosanoylglycine.


The molecule <smiles>CCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.


The molecule <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C</smiles> <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C</smiles> is coumarin 30. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid.


The molecule <smiles>C(=CC=1C[C@H](N=C(C1)C(=O)O)C(=O)O)N2C3=CC(C(C=C3C[C@H]2C(O)=O)=O)=O</smiles> <smiles>C(=CC=1C[C@H](N=C(C1)C(=O)O)C(=O)O)N2C3=CC(C(C=C3C[C@H]2C(O)=O)=O)=O</smiles> is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. Its functional parent is betanidin .    It is also related to or classified as dihydropyridine  . It is also related to or classified as indoledione , orthoquinones , tricarboxylic acid , olefinic compound .


The molecule <smiles>C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O</smiles> is an L-allose in open-chain form. It is a L-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-D-allose.


The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4</smiles> is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C(/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 7-HETE(1-).


The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=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](OP(O)(O)=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 1L-myo-inositol 1,2,3,4,6-pentakisphosphate. Its functional parent is myo-inositol . It is a conjugate acid of 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-) . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. It derives from a N-methylanthranilic acid and an ADP.


The molecule <smiles>C1=CC(=CN=C1)/C=C/C(=O)C2=CC=NC=C2</smiles> is a member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an autophagy inducer, an apoptosis inducer and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a tetracosapentaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-galactopyranose and D-galactofuranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is beta-D-galactose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C=1C=CC=CC1[C@@H](C(C)=O)O</smiles> <smiles>C=1C=CC=CC1[C@@H](C(C)=O)O</smiles> is A 1-hydroxy-1-phenylpropan-2-one that has (S)-configuration. It is also related to or classified as 1-hydroxy-1-phenylpropan-2-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. It derives from a docosanoic acid.


The molecule <smiles>NCCCCCCN</smiles> <smiles>NCCCCCCN</smiles> is A C6 alkane-alpha,omega-diamine. It has the role of human xenobiotic metabolite . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O</smiles> is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CCC(=O)O</smiles> is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.


The molecule <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\CC)C/C=C\CCCC(O)=O</smiles> <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\CC)C/C=C\CCCC(O)=O</smiles> is 8,9-DiHETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)N/C=N/OC</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide. It is a member of benzamides, an isoxazoline, a dichlorobenzene, a member of formamidines, an organofluorine compound and an ether.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is a tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has a role as a carbohydrate allergen.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[NH3+].CS(=O)(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It contains an ethylaminium.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. It derives from a CDP and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-).


The molecule <smiles>[O-][N+]([O-])=O</smiles> <smiles>[O-][N+]([O-])=O</smiles> is A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is also related to or classified as nitrogen oxoanion , reactive nitrogen species , monovalent inorganic anion .


The molecule <smiles>C([C@@H]([C@@H]([C@H](C=O)O)O)O)O</smiles> is the open-chain aldehyhde form of L-arabinose. It is a L-arabinose and an aldehydo-arabinose. It is an enantiomer of an aldehydo-D-arabinose.


The molecule <smiles>OC(CCCCCCCCCCC(O)=O)C(O)CCCCC</smiles> <smiles>OC(CCCCCCCCCCC(O)=O)C(O)CCCCC</smiles> is 12,13-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is psychosine sulfate. It has the role of human metabolite . Its functional parent is psychosine . It is also related to or classified as sulfoglycosphingolipid .


The molecule <smiles>[C@@H]([C@H](C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)N</smiles> is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 3'-AMP.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->4) to a 6-sulfated N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride.


The molecule <smiles>CC(C(=O)CCCCCC(=O)[O-])[NH3+]</smiles> is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of an 8-amino-7-oxononanoic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl</smiles> is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes.


The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=CC=C2)C</smiles> is a butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA.


The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. It derives from a campestanol.


The molecule <smiles>C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2</smiles> is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has a role as a muscle relaxant.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCCCCCC[C@H](CC(=O)O)O)CCCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 20-hydroxyicosanoic 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 20-hydroxyicosanoic acid.


The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C</smiles> is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a protease-activated receptor-1 antagonist, a platelet aggregation inhibitor and a cardiovascular drug. It is a member of pyridines, a carbamate ester, an organofluorine compound, a naphthofuran and a lactone. It is a conjugate base of a vorapaxar(1+).


The molecule <smiles>COCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA.


The molecule <smiles>CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> <smiles>CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> is coumarin 504. It has the role of fluorochrome . It is also related to or classified as ethyl ester  . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the tetrahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2</smiles> is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).


The molecule <smiles>C1=CC(=CC=C1CBr)[N+](=O)[O-]</smiles> is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@]34[C@@]2(CC(=O)[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)O)O)C</smiles> is a steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has a role as an EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor, a fungal metabolite, an antifungal agent and an ergosterol biosynthesis inhibitor. It is a 3beta-hydroxy steroid, a 6-oxo steroid, an 11alpha-hydroxy steroid, a member of cyclopropanes, a steroid acid and an 8-hydroxy steroid.


The molecule <smiles>CC(C)C1=CC=C(C=C1)C(=O)O</smiles> is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.


The molecule <smiles>CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1</smiles> <smiles>CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1</smiles> is A member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has the role of human metabolite . It is a conjugate acid of prostaglandin B1(1-) . It is also related to or classified as prostaglandins B  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCCOCCOC1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group. It is a dioxolane, an ortho ester and a diether. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>C/C(=C\\C(=C\\C1=CC=CC=C1)\\C)/C=C\\C2=CC(=CC(=O)O2)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.


The molecule <smiles>CC1CCC2CC1C2(C)C</smiles> is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C</smiles> <smiles>COC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)CC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages.


The molecule <smiles>C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl</smiles> is the dianion resulting from the removal of two protons from clondronic acid. It is a conjugate base of a clodronic acid.


The molecule <smiles>C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is a conjugate base of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid.


The molecule <smiles>N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has the role of geroprotector . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glucopyranose . It is also related to or classified as D-glucosamine  .


The molecule <smiles>CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@H]2O[C@H]3C#C/C=C\\C#C[C@@]\\4(CC(=O)C(=C3/C4=C\\CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O</smiles> is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic.


The molecule <smiles>C(=O)[C@@H]([C@H]([C@H](C(=O)O)O)O)O</smiles> is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid.


The molecule <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has the role of human metabolite . It is a conjugate acid of prostaglandin C2(1-) . It is also related to or classified as prostaglandins C  .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O</smiles> is a member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has a role as a member of oxidized luciferins and a marine metabolite. It is an imidazopyrazine, a polyphenol and a peroxol. It derives from an Oplophorus luciferin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino disaccharide consisting of a beta-D-galactopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine and a N-acetyllactosamine.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid. It is a conjugate acid of an oscr#16(1-).


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#32 and a (R,R)-3,17-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhas#32(1-).


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1CC=C4C(=O)O3)C</smiles> is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is an organic heterotetracyclic compound and a sesquiterpene lactone.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO</smiles> is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. It derives from a 1D-chiro-inositol.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is the D-enantiomer of N-acetylgalactosamine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as N-acetyl-D-hexosamine  . It is also related to or classified as N-acetylgalactosamine  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25314. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C2CC[C@H]3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.


The molecule <smiles>CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1</smiles> <smiles>CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1</smiles> is (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine. It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as acetylenic compound  . It is also related to or classified as N-acylpyrrolidine , primary amino compound .


The molecule <smiles>CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has a role as a metabolite. It derives from an adenosine.


The molecule <smiles>C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)CCCCCCC([O-])=O</smiles> <smiles>C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


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](OC([C@@H]2O)O)CO)O)O</smiles> is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position It has a role as an epitope.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> is LSM-25330. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C(NC=N1)CCSC(=N)N</smiles> is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H3-receptor agonist and a H4-receptor agonist. It is a member of imidazoles and an imidothiocarbamic ester. It is a conjugate base of an imetit(2+).


The molecule <smiles>CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1</smiles> <smiles>CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1</smiles> is coumarin 6. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O</smiles> is a member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a N-alkylpiperazine, a member of formamides, an organochlorine compound and an amide fungicide.


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>C(C(C(C(=O)O)O)OP(=O)(O)O)(C(C(=O)O)O)O</smiles> is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has a role as a metabolite. It is a triol, an alpha,omega-dicarboxylic acid and a phosphate monoester. It derives from an adipic acid.


The molecule <smiles>C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is a conjugate base of a (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside.


The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 2,4-divinyl protochlorophyllide a(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</smiles> is A member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has the role of human metabolite . Its functional parent is prostaglandin D2 . It is a conjugate acid of prostaglandin J2(1-) . It is also related to or classified as prostaglandins J  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)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)N)O</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an aminoglycoside antibiotic, an anthracycline, a deoxy hexoside, a monosaccharide derivative and a member of p-quinones. It is a conjugate acid of a 13-deoxydaunorubicin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid.


The molecule <smiles>[O-]C(=O)c1cccnc1</smiles> <smiles>[O-]C(=O)c1cccnc1</smiles> is A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as vitamin B3 , pyridinemonocarboxylate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C[C@@H]([C@]34C)O</smiles> is a C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position It is a 17beta-hydroxy steroid, a 3-oxo steroid, a C19-steroid, a 1-hydroxy steroid and an androstanoid. It derives from a testosterone.


The molecule <smiles>CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C</smiles> is a quassinoid isolated from Quassia amara and Leitneria floridana and has been shown to exhibit antitumour activity. It has a role as an antineoplastic agent and a metabolite. It is a quassinoid, a delta-lactone, an organic heteropentacyclic compound, a cyclic ether, an enone, a triol, an acetate ester and a bridged compound.


The molecule <smiles>COC(=O)[C@@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C</smiles> <smiles>COC(=O)[C@@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has R configuration. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate  . It is also related to or classified as D-alanine derivative .


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


The molecule <smiles>CCC(C)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> is LSM-25332. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=CC(=C1)N2C(=O)/C(=C\\C=C\\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O)C</smiles> is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine and a L-proline.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-11-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid. It is a conjugate acid of an oscr#17(1-).


The molecule <smiles>CCOCCOCCOCC</smiles> is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms.


The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.


The molecule <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C=C1C4=CC=CC=C4</smiles> <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C=C1C4=CC=CC=C4</smiles> is 5-Methoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N</smiles> is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.


The molecule <smiles>CN(CCC[C@H](N)C(O)=O)C(N)=N</smiles> <smiles>CN(CCC[C@H](N)C(O)=O)C(N)=N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-arginine substituted by  a methyl group at N(5)-position. It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25340. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C</smiles> is Novclobiocin 104.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4[C@H](C=C3C2)O)C[C@@H]([C@@H]5[C@H](C)CCC(=C)C(C)C)O)C)C)O)O)OC(=O)C</smiles> is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid.


The molecule <smiles>C([C@@H]([C@H](C=O)OS(=O)(=O)O)O)C(=O)C(=O)O</smiles> is a carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. It is a carbohydrate sulfate, an aldehyde and a monocarboxylic acid. It derives from a 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate acid of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-).


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C(=C1)O)NC=C2CC(C(=O)O)N</smiles> is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1O)CNC2=O)OC)/C)/C)C</smiles> is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group.


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It derives from an adenosine.


The molecule <smiles>CCC1=NC=CC(=C1)C(=S=O)N</smiles> is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.


The molecule <smiles>COC1=C(C2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1)OC</smiles> <smiles>COC1=C(C2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1)OC</smiles> is (3R)-7,8-dimethoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C(=O)CC=C(C)C</smiles> is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid and a ketone.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-).


The molecule <smiles>BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is cellTracker violet BMQC. It has the role of fluorochrome . It is also related to or classified as organobromine compound  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C=CC=CC1C2=COC(=C2)C3=CC=CC=C3</smiles> <smiles>C=1C=CC=CC1C2=COC(=C2)C3=CC=CC=C3</smiles> is A diphenylfuran in the the phenyl groups are located at positions 2 and 4 on the furan ring. It is also related to or classified as diphenylfuran  .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl</smiles> is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains a xylazine(1+).


The molecule <smiles>NS(=O)(=O)Cc1noc2ccccc12</smiles> <smiles>NS(=O)(=O)Cc1noc2ccccc12</smiles> is A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has the role of T-type calcium channel blocker . It has the role of antioxidant . It has the role of central nervous system drug . It has the role of anticonvulsant . It has the role of protective agent . It is also related to or classified as sulfonamide  . It is also related to or classified as 1,2-benzoxazoles .


The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C(=C2O)N</smiles> is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N</smiles> is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]</smiles> is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.


The molecule <smiles>CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.


The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCO</smiles> is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.


The molecule <smiles>C1C2=CC=CC=C2C(=O)C3=CC=CC=C31</smiles> is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)OC(=O)C4=C(C=CC=C4Cl)Cl)Cl</smiles> is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid.


The molecule <smiles>CCCCCCOC(=O)CC</smiles> is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol.


The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F</smiles> is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester.


The molecule <smiles>C1=CC(=CC=C1CCC2=CC(=CC(=C2)OS(=O)(=O)O)O)O</smiles> is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol.


The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine.


The molecule <smiles>COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F</smiles> <smiles>COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F</smiles> is BODIPY TR methyl ester. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as methyl ester  . It is also related to or classified as BODIPY dye .


The molecule <smiles>C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C</smiles> is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.


The molecule <smiles>C1=C(C=C(C=C1O)O)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It derives from a glyoxylic acid.


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C(CC=C(C)C)C=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C(CC=C(C)C)C=C3)NC2C(C=C)(C)C)C</smiles> is Neoechinulin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=CC=CC1[C@H](C(C)=O)O</smiles> <smiles>C=1C=CC=CC1[C@H](C(C)=O)O</smiles> is A 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1-hydroxy-1-phenylpropan-2-one  .


The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)OC(=O)CC4=CC=C(C=C4)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.


The molecule <smiles>C1=CC([C@@H]([C@H]1C/C=C\CCCC([O-])=O)/C=C/[C@@H](O)CCCCC)=O</smiles> <smiles>C1=CC([C@@H]([C@H]1C/C=C\CCCC([O-])=O)/C=C/[C@@H](O)CCCCC)=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. Its functional parent is coenzyme A . It is a conjugate acid of 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-) . It is also related to or classified as adenosine 5'-phosphate .


The molecule <smiles>Cn1ccc(N)nc1=O</smiles> <smiles>Cn1ccc(N)nc1=O</smiles> is A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has the role of metabolite . Its functional parent is cytosine . It is also related to or classified as methylcytosine , pyrimidone , aminopyrimidine .


The molecule <smiles>C1=CC(=O)C(C(=C1)C(=O)[O-])N</smiles> is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate.


The molecule <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major species at pH 7.3. Its functional parent is drimenol . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , organophosphate oxoanion .


The molecule <smiles>C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N</smiles> is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O</smiles> is a gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of a L-gulonate. It is an enantiomer of a D-gulonic acid.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has the role of mouse metabolite . Its functional parent is lactose . It is a conjugate acid of lactose 6-phosphate(2-) . It is also related to or classified as lactose phosphate .


The molecule <smiles>CCC(C)CC\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> <smiles>CCC(C)CC\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .


The molecule <smiles>[H][C@]12Cc3c(n(C)c4cc5O[C@]6(C)OC[C@@]7([H])[C@]8([H])Cc9c(n(C)c%10ccccc9%10)[C@]([H])(C[C@@]7([H])[C@]6([H])Cc5cc34)N8C)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> <smiles>[H][C@]12Cc3c(n(C)c4cc5O[C@]6(C)OC[C@@]7([H])[C@]8([H])Cc9c(n(C)c%10ccccc9%10)[C@]([H])(C[C@@]7([H])[C@]6([H])Cc5cc34)N8C)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> is lumutinine C. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>CCCCC(C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> <smiles>CCCCC(C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .


The molecule <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1c4C[C@@]5([H])[C@]6([H])C[C@]7([H])N(C)[C@@]([H])(Cc8c7n(C)c7ccccc87)[C@]6([H])CO[C@@]5(C)Oc4ccc31)N2C)C(C)=O</smiles> <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1c4C[C@@]5([H])[C@]6([H])C[C@]7([H])N(C)[C@@]([H])(Cc8c7n(C)c7ccccc87)[C@]6([H])CO[C@@]5(C)Oc4ccc31)N2C)C(C)=O</smiles> is lumutinine B. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>COC1CC(=O)Nc2cc3NC(=O)CSc3c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> <smiles>COC1CC(=O)Nc2cc3NC(=O)CSc3c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as lactam  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as macrocycle  . It is also related to or classified as organosulfur heterocyclic compound , cyclopropanecarboxylate ester , organonitrogen heterocyclic compound .


The molecule <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1cc4O[C@]5(C)OC[C@@]6([H])[C@]7([H])Cc8c(n(C)c9ccccc89)[C@]([H])(C[C@@]6([H])[C@]5([H])Cc4cc31)N7C)N2C)C(C)=O</smiles> <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1cc4O[C@]5(C)OC[C@@]6([H])[C@]7([H])Cc8c(n(C)c9ccccc89)[C@]([H])(C[C@@]6([H])[C@]5([H])Cc4cc31)N7C)N2C)C(C)=O</smiles> is lumutinine A. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)cc1NC(=O)CSc21</smiles> <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)cc1NC(=O)CSc21</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as lactam  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as macrocycle  . It is also related to or classified as organosulfur heterocyclic compound , cyclopropanecarboxylate ester , organonitrogen heterocyclic compound .


The molecule <smiles>[H][C@]12CCc3cocc3[C@]1(C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O</smiles> <smiles>[H][C@]12CCc3cocc3[C@]1(C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O</smiles> is A tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has the role of metabolite . It has the role of androgen antagonist . It is also related to or classified as monocarboxylic acid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(=O)OC</smiles> <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(=O)OC</smiles> is tianshic acid methyl ester. It has the role of plant metabolite . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC</smiles> <smiles>COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC</smiles> is aignopsane ketal. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(O)=O</smiles> <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(O)=O</smiles> is an  olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as hydroxy monounsaturated fatty acid , olefinic fatty acid .


The molecule <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@]3(OC)\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@]3(OC)\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> is 20-methoxy-fijianolide A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C\C=C\c1ccc(O[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1</smiles> <smiles>C\C=C\c1ccc(O[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1</smiles> is threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C[C@@H](CC[C@@H](O)CCCC(=O)c1csc(=O)[nH]1)\C=C/C=C/CC\C(C)=C/C(O)=O</smiles> <smiles>C[C@@H](CC[C@@H](O)CCCC(=O)c1csc(=O)[nH]1)\C=C/C=C/CC\C(C)=C/C(O)=O</smiles> is apo latrunculin T. It has the role of metabolite . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> is Thonningianin B. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)C(O)C(O)=O</smiles> <smiles>[H][C@]1(CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)C(O)C(O)=O</smiles> is aignopsanoic acid B. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> is Thonningianin A. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is sacrotride A. It has the role of metabolite . It is also related to or classified as pentose  .


The molecule <smiles>CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)CC1O</smiles> <smiles>CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)CC1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of marine metabolite . It is also related to or classified as lactam  .    It is also related to or classified as enoate ester  . It is also related to or classified as triol , cyclic ether , organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)NCCC(=C)\C=C/C[C@@H](O)C(C)(C)c1nc(C\C=C\CC=C)cs1</smiles> <smiles>COC(=O)NCCC(=C)\C=C/C[C@@H](O)C(C)(C)c1nc(C\C=C\CC=C)cs1</smiles> is mycothiazole. It has the role of metabolite . It is also related to or classified as thiazoles .


The molecule <smiles>C[C@H](\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O)C(C)=O</smiles> <smiles>C[C@H](\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O)C(C)=O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as lactam  .   It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ether , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> is fijianolide A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as lactam  .  It is also related to or classified as enoate ester  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)\C=C/C[C@@]3([H])O[C@@]([H])(CC=C3)C[C@@H](C)CC(=C)C[C@H](O)[C@]1([H])O2)[C@@H](O)\C=C\[C@]1([H])CC(C)=CCO1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)\C=C/C[C@@]3([H])O[C@@]([H])(CC=C3)C[C@@H](C)CC(=C)C[C@H](O)[C@]1([H])O2)[C@@H](O)\C=C\[C@]1([H])CC(C)=CCO1</smiles> is A macrolide with formula C30H42O7 that is isolated from the marine sponges, Cacospongia mycofijiensis and Hyattella sp. It has the role of antineoplastic agent . It has the role of microtubule-stabilising agent . It has the role of antimitotic . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as macrolide  . It is also related to or classified as epoxide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as lactam  .  It is also related to or classified as enoate ester  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)\C=C1\CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O</smiles> <smiles>COC(=O)\C=C1\CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O</smiles> is methyl aignopsanoate. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as lactam  .  It is also related to or classified as enoate ester  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1CCC[C@]2(C)C(=O)\C(CC[C@]12C)=C/C(O)=O</smiles> <smiles>C[C@H]1CCC[C@]2(C)C(=O)\C(CC[C@]12C)=C/C(O)=O</smiles> is aignopsanoic acid A. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)[C@H](O)[C@@H]1O</smiles> is A sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as lactam  . It is also related to or classified as sulfone  . It is also related to or classified as enoate ester  .


The molecule <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CC(=O)O3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CC(=O)O3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> is fijianolide D. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as lactam  .   It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ether , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC(=O)CC\C(C)=C/C(=O)O2)O1</smiles> <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC(=O)CC\C(C)=C/C(=O)O2)O1</smiles> is latrunculone B. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@]2(C)OCN(C)[C@@H]2[C@H](C)O1)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NC(=C)C(N)=O)[C@@H](C)O</smiles> <smiles>CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@]2(C)OCN(C)[C@@H]2[C@H](C)O1)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NC(=C)C(N)=O)[C@@H](C)O</smiles> is A  heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as heterodetic cyclic peptide .