The molecule <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> is A leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. Its functional parent is (2R,3S,4S)-leucocyanidin . It is also related to or classified as leucoanthocyanidin  . It is also related to or classified as pentahydroxyflavan .


The molecule <smiles>N12CN3CN(CN(C1)CC3)CC2</smiles> <smiles>N12CN3CN(CN(C1)CC3)CC2</smiles> is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure. It has the role of disinfectant . It is also related to or classified as adamanzane .


The molecule <smiles>CC(=O)O[C@H]1\C=C(C)\CC\C=C(C)\CC2OC(=O)C(=C)C12</smiles> <smiles>CC(=O)O[C@H]1\C=C(C)\CC\C=C(C)\CC2OC(=O)C(=C)C12</smiles> is A germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has the role of metabolite . It has the role of allergen . It is also related to or classified as germacranolide .


The molecule <smiles>C1=CC(=CC(=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CN=C(C=C5)N)C(F)(F)F</smiles> is a member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an organofluorine compound, a pyridoquinoline, an aminopyridine and a primary amino compound.


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


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a glycosyloxyflavone, a glucosiduronic acid, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein. It is a conjugate acid of a scutellarin(1-).


The molecule <smiles>C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, an aldehyde, a cyclic ether, a secondary alcohol, a member of phenols, an iridoid monoterpenoid, a tertiary alcohol and an organic heterobicyclic compound. It derives from a trans-4-coumaric acid.


The molecule <smiles>O1CC(C(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC(OC)=CC=C3</smiles> <smiles>O1CC(C(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC(OC)=CC=C3</smiles> is 5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)C(=O)[O-]</smiles> is a peptide anion obtained by deprotonation of the carboxy groups of N-(4-oxoglutaryl)-L-cysteinylglycine; major species at pH 7.3. It is a peptide anion and a dicarboxylic acid dianion. It is a conjugate base of a N-(4-oxoglutaryl)-L-cysteinylglycine.


The molecule <smiles>C1C(CC(=O)C2=C1C=C(C=C2O)O)O</smiles> is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.


The molecule <smiles>N[C@@H](CSO)C(O)=O</smiles> <smiles>N[C@@H](CSO)C(O)=O</smiles> is A cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O</smiles> is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether.


The molecule <smiles>C1=CC(=C(C(=C1Cl)O)[O-])Cl</smiles> is a phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,6-dichlorocatechol.


The molecule <smiles>CC(=C1CC[C@]2(CCCC(=C)[C@@H]2C1)C)C</smiles> is a bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. It derives from a hydride of a eudesmane.


The molecule <smiles>Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is the trihydrate of morphine hydrochloride. It has the role of opioid analgesic . It has the role of antitussive . It has the role of antidiarrhoeal drug . It is also related to or classified as hydrate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)CO)CO)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 1.


The molecule <smiles>CN1C(=O)N2C=NC(=C2N=N1)C(=O)N</smiles> is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.


The molecule <smiles>C1CCC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)CO</smiles> is cyclopentyl-[(2R,3R)-6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H](O)C2C(C1)OC(=O)C2=C</smiles> <smiles>C\C1=C/CC\C(C)=C\[C@H](O)C2C(C1)OC(=O)C2=C</smiles> is A germacranolide derived from laurenobiolide by deacetylation. It has the role of metabolite . It has the role of allergen . Its functional parent is laurenobiolide . It is also related to or classified as germacranolide .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 1-phenanthryl beta-D-glucoside. Its functional parent is 1-phenanthrol . It is also related to or classified as phenanthryl beta-D-glucopyranoside .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-]</smiles> is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(C1)CCCCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. It has a role as a metabolite.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)O</smiles> <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)O</smiles> is A perquinoline that is 8-hydroxy 20-N-butanoic acid. Its functional parent is butyric acid .  It is also related to or classified as carboxylic acid  . It is also related to or classified as tetrol .


The molecule <smiles>COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes, a secondary amino compound, a tertiary amino compound, a member of quinazolines and a member of morpholines.


The molecule <smiles>CCCC[C@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)C(=O)O1</smiles> is a member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone.


The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavanone glycoside that is liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a monohydroxyflavanone. It derives from a liquiritigenin.


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of antileishmanial agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , monoterpenoid indole alkaloid .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1CC(=C2C(=O)C[C@H]([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)C</smiles> is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a gamma-lactone, an enoate ester, an organic heterotricyclic compound and a tertiary alcohol. It derives from a tiglic acid.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4CCC4</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4CCC4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of cinnamic acids, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.


The molecule <smiles>Oc1cccc2c1ccc1ccccc21</smiles> <smiles>Oc1cccc2c1ccc1ccccc21</smiles> is 1-phenanthrol. It has the role of mouse metabolite . It is also related to or classified as phenanthrol .


The molecule <smiles>C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of L-erythro-3-methylmalyl-CoA(5-) . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>O1C(OC=2C=C(C3C(CC3)C4=CC=CC=C4)C=CC2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C=C(C3C(CC3)C4=CC=CC=C4)C=CC2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[3-(2-phenylcyclobutyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


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 (8S,9R)-6-[(2S)-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>[OH-]</smiles> is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.


The molecule <smiles>CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid.


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@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a rutinoside.


The molecule <smiles>OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O</smiles> <smiles>OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O</smiles> is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has the role of bone density conservation agent .  It is also related to or classified as 1,1-bis(phosphonic acid)  . It is also related to or classified as imidazoles .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is a 2,3-diacyl-sn-glycerol and a didodecanoylglycerol.


The molecule <smiles>O=[N+]([O-])\C(=C(\C=C\C=C/C=C(\[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)/C)/C)\C</smiles> <smiles>O=[N+]([O-])\C(=C(\C=C\C=C/C=C(\[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)/C)/C)\C</smiles> is Lajollamycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)O)=O</smiles> <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)O)=O</smiles> is N(6)-(D-ribulosyl)-L-lysinium zwitterion. Its functional parent is D-ribulose . Its functional parent is L-lysinium(1+) . It is also related to or classified as amino-acid cation .


The molecule <smiles>C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.


The molecule <smiles>COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has a role as a plant metabolite.


The molecule <smiles>CC(CCC=C(C)C)CO</smiles> is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound.


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O</smiles> is 2'-deoxyzebularine 5'-phosphate. Its functional parent is zebularine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> <smiles>COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has the role of nucleoside antibiotic . It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor . It has the role of EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor . It is also related to or classified as puromycins .


The molecule <smiles>N[C@H]1CC(=O)NC1=O</smiles> <smiles>N[C@H]1CC(=O)NC1=O</smiles> is A 3-aminosuccinimide that has S-configuration. It is also related to or classified as 3-aminosuccinimide  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O</smiles> is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a plant metabolite, a histological dye, an antineoplastic agent, a biological pigment, an anti-inflammatory agent, an apoptosis inducer, an antioxidant, an antibacterial agent, a NF-kappaB inhibitor and a hepatoprotective agent. It is an organic heterotetracyclic compound, a member of catechols and a tertiary alcohol.


The molecule <smiles>C1C/C(=C\\C(=O)C(=O)[O-])/C=C[C@@H]1O</smiles> is 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.


The molecule <smiles>OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has the role of algal metabolite . It is also related to or classified as glycosyl glycoside .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O)OO</smiles> is a fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-).


The molecule <smiles>[O-]C(=O)[C@@H]1CNCCN1</smiles> <smiles>[O-]C(=O)[C@@H]1CNCCN1</smiles> is an alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It contains a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine maleate.


The molecule <smiles>C\C(C(O)=O)=C(\CC(O)=O)C(O)=O</smiles> <smiles>C\C(C(O)=O)=C(\CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of (2E)-but-2-ene-1,2,3-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C1[C@H]([C@H]2[C@@](O1)(C[C@]34[C@H]5C6=C(C(=C(C=C6C(=O)O[C@@H]7[C@@H]8[C@@H]([C@@H](COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC3=O)O)O)O[C@]5(C(C([C@H]4O2)(O)O)(O)O)O)O)O</smiles> is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester.


The molecule <smiles>C1=CC(=CC=C1C#N)O</smiles> is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a benzonitrile.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(lauroyl)-lipid IVA.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO</smiles> is (8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-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>COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(C(C[C@@H]5C(C)C)=O)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(C(C[C@@H]5C(C)C)=O)[H])C)C)C</smiles> is 2alpha-hydroxyismotiol-19-one. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> <smiles>[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the chloride salt of ipratropium. It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)NC(=O)NC3=O)S(=O)(=O)O</smiles> is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2.


The molecule <smiles>ClCC1CO1</smiles> <smiles>ClCC1CO1</smiles> is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. Its functional parent is 1,2-epoxypropane . It is also related to or classified as epoxide  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-41029. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a primary allylic alcohol. It derives from an all-trans-retinol.


The molecule <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCC)=O</smiles> <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCC)=O</smiles> is N-palmitoyl-L-phenylalanine(1-). Its functional parent is hexadecanoate . It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O</smiles> is a Cy5 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(5)(1+).


The molecule <smiles>C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=O)C=C5O4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)[O-])O)O)O</smiles> is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of a C20 sphinganine.


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).


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@H](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[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)O)O</smiles> is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl</smiles> <smiles>Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl</smiles> is the hydrochloride salt of anagrelide. It has the role of antifibrinolytic drug . It has the role of platelet aggregation inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C([C@H](N)C(=O)O)SS</smiles> <smiles>C([C@H](N)C(=O)O)SS</smiles> is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as S-substituted L-cysteine  .


The molecule <smiles>CCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C</smiles> is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).


The molecule <smiles>OCCC(C(=O)[H])=O</smiles> <smiles>OCCC(C(=O)[H])=O</smiles> is A 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has the role of antibacterial agent . It has the role of human xenobiotic metabolite . It is also related to or classified as 2-oxo aldehyde  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>C[C@H]([NH3+])C(N)=O</smiles> <smiles>C[C@H]([NH3+])C(N)=O</smiles> is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is a conjugate acid of L-alaninamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-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]-1-methyl-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[C@H](C)[C@H](C/C=C\\CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter.


The molecule <smiles>OC[C@H](CC(C(=O)[H])=O)O</smiles> <smiles>OC[C@H](CC(C(=O)[H])=O)O</smiles> is A ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is also related to or classified as glycol  . It is also related to or classified as primary alcohol  . It is also related to or classified as deoxypentose  . It is also related to or classified as 2-oxo aldehyde  . It is also related to or classified as ketoaldopentose  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-methylglutathione zwitterion.


The molecule <smiles>C(C(Cl)Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ile.


The molecule <smiles>COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has the role of metabolite . Its functional parent is isoliquiritigenin . It is also related to or classified as chalcones  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>OC(CCCCCCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>OC(CCCCCCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (4E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-).


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12772. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> is A member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has the role of xenobiotic metabolite . Its functional parent is E3040 . It is a conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , pyridines , benzothiazoles , secondary amino compound .


The molecule <smiles>C(C(=O)O)(NC(=O)N)NC(=O)N</smiles> is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions. Its functional parent is delphinidin . It is a conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


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


The molecule <smiles>CCOC(=O)C1CNC(NC1Cl)SC</smiles> is a pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid. It is an amino acid ester, an aliphatic sulfide, an aminal and a pyrimidinecarboxylate ester.


The molecule <smiles>O=C(NCC(=O)N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@@H]([C@@H]1O)O[C@H]2O[C@@H]([C@@H](N)C)CC[C@H]2N)C)N</smiles> <smiles>O=C(NCC(=O)N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@@H]([C@@H]1O)O[C@H]2O[C@@H]([C@@H](N)C)CC[C@H]2N)C)N</smiles> is Fortimicin C. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3</smiles> is a member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an organofluorine compound, an olefinic compound, a member of piperidines, a tertiary alcohol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug.


The molecule <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> is A beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  .


The molecule <smiles>COC1=CC=CC=C1OC[C@@H](COC(=O)N)O</smiles> is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (R)-methocarbamol.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC(=C(OC)C=C5)CC=C(C)C)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC(=C(OC)C=C5)CC=C(C)C)CO</smiles> is 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a member of quinolines and an aromatic ether. It derives from a N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine.


The molecule <smiles>CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23</smiles> <smiles>CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23</smiles> is naftalofos. It has the role of anthelminthic drug . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O</smiles> is A bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is also related to or classified as bromoamino acid , L-tryptophan derivative , bromoindole , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)CC(=O)[O-])C(=O)/C=C\\C(=O)[O-]</smiles> is an oxo dicarboxylate. It has a role as a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-maleylacetoacetic acid.


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C.[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR2(1-).


The molecule <smiles>C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> <smiles>C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has the role of xenobiotic metabolite . Its functional parent is E3040 . It is a conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-) . It is also related to or classified as pyridines , aryl sulfate , benzothiazoles , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate.


The molecule <smiles>[C@@H]1([C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1([C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, 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>C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/O2</smiles> is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone.


The molecule <smiles>NC(=O)[C@H]1C[NH2+]CCN1</smiles> <smiles>NC(=O)[C@H]1C[NH2+]CCN1</smiles> is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of (R)-piperazine-2-carboxamide . It is also related to or classified as ammonium ion derivative .


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](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)N)OCC2=COC(=C2)CN</smiles> is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It is a L-glutamine derivative, a member of furans, a primary amino compound and an aromatic ether.


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)CC3=CC(=CC=C3)F</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)CC3=CC(=CC=C3)F</smiles> is N-[(5S,6R,9R)-8-[(3-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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C=1(C(OS([O-])(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> <smiles>C=1(C(OS([O-])(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>CC1=CC=CC=C1C(=O)[O-]</smiles> is a toluate that is the conjugate base of o-toluic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of an o-toluic acid.


The molecule <smiles>CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C</smiles> is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. It is a 3-oxo monocarboxylic acid, an enone, a member of phenols and an aromatic ether. It derives from a cinnamic acid.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has the role of human metabolite . Its functional parent is L-glutamate(1-) .  It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)OP(=O)([O-])OCC[NH3+])O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A.


The molecule <smiles>CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2</smiles> is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.


The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O</smiles> <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O</smiles> is 15-HETE-GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> is A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is  anti-tumourigenic for various malignant tumours. It has the role of hyaluronan synthesis inhibitor . It has the role of antineoplastic agent . It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone . It is a conjugate acid of 4-methylumbelliferone beta-D-glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , coumarins , monosaccharide derivative .


The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=CC(=C3)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a member of xanthones.


The molecule <smiles>CC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted at the para-position by a nitro group. It is also related to or classified as acetophenones , C-nitro compound .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O</smiles> is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a non-steroidal anti-inflammatory drug and an antioxidant. It is an ellagitannin and a gallate ester.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-arabinitol 1-phosphate. Its functional parent is D-arabinitol . Its functional parent is L-arabinitol . It is a conjugate acid of D-arabinitol 1-phosphate(2-) . It is also related to or classified as alditol 5-phosphate , arabinitol phosphate .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-675. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> is A beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O</smiles> is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-).


The molecule <smiles>CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>[O-]C(=O)[C@H]1CNCC[NH2+]1</smiles> <smiles>[O-]C(=O)[C@H]1CNCC[NH2+]1</smiles> is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of (R)-piperazine-2-carboxylate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C=C/C=C\\C=C/C=C\\C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C([C@H]([C@@H](O)C)N)(=O)O</smiles> <smiles>C([C@H]([C@@H](O)C)N)(=O)O</smiles> is the L-enantiomer of allothreonine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as allothreonine  .


The molecule <smiles>CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> <smiles>CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> is A UDP-sugar in which the sugar component is rhamnose. It is a conjugate acid of UDP-rhamnose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C</smiles> <smiles>OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C</smiles> is disopyramide phosphate. Its functional parent is disopyramide . It is also related to or classified as organoammonium phosphate .


The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NN=N[N-]5)C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan.


The molecule <smiles>OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> <smiles>OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> is A member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has the role of human xenobiotic metabolite . Its functional parent is umbelliferone sulfate . Its functional parent is 4-methylumbelliferone . It is a conjugate acid of 4-methylumbelliferone sulfate(1-) . It is also related to or classified as coumarins , aryl sulfate .


The molecule <smiles>C1=CSC(=C1)CCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a member of thiophenes and a monocarboxylic acid. It derives from a butyric acid.


The molecule <smiles>CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC(=C(C=C3)OC)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 1-benzofurans, a polyphenol and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


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


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O[C@@]8(C[C@H]([C@H]([C@H](O8)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A It is a conjugate base of a galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a clonixin.


The molecule <smiles>[O-]S(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> <smiles>[O-]S(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>C1=CC=C(C(=C1)O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It derives from a phenol.


The molecule <smiles>C1=CN=C(N=C1S)O</smiles> <smiles>C1=CN=C(N=C1S)O</smiles> is 4-thiouracil. Its functional parent is uracil . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O</smiles> is a metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has a role as a Penicillium metabolite.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>NC(CC(O)=O)C(N)=O</smiles> <smiles>NC(CC(O)=O)C(N)=O</smiles> is aspartic 1-amide. It is also related to or classified as amino acid amide , aspartic acid derivative , beta-amino acid .


The molecule <smiles>C1(C2=C(C(C3=C1C(=C(C=C3O)O)O)=O)C(=C(C(=C2)CO)O)O)=O</smiles> <smiles>C1(C2=C(C(C3=C1C(=C(C=C3O)O)O)=O)C(=C(C(=C2)CO)O)O)=O</smiles> is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has the role of metabolite . It has the role of biological pigment . It is also related to or classified as pentahydroxyanthraquinone .


The molecule <smiles>CC(C)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.


The molecule <smiles>[C@H]1([C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin F1alpha. It is also related to or classified as Prostaglandin F1(1-)  . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12760. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O.O.Cl[Cu]Cl</smiles> is a hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a hydrate and a halide mineral. It contains a copper(II) chloride.


The molecule <smiles>C(CP(=O)(O)[O-])O</smiles> is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxyethylphosphonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It derives from a hexadecanoic acid and a docosanoic acid.


The molecule <smiles>C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the S- (inactive) enantiomer of dichlorprop. It is a conjugate acid of a (S)-dichlorprop(1-). It is an enantiomer of a (R)-dichlorprop.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[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>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8S,9R)-6-[(2R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O</smiles> is a trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C</smiles> is an sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position. Its functional parent is glycerol . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a tryptophan.


The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-676. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>N[C@@H](C[C@@H](O)C=O)C(O)=O</smiles> <smiles>N[C@@H](C[C@@H](O)C=O)C(O)=O</smiles> is A glutamic semialdehyde that is  L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is L-glutamic 5-semialdehyde . It is also related to or classified as glutamic semialdehyde .


The molecule <smiles>CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)OC(=O)C</smiles> is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[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)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is a glucosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)O)C</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate.


The molecule <smiles>[H]C(=O)CCCCCCCCC([O-])=O</smiles> <smiles>[H]C(=O)CCCCCCCCC([O-])=O</smiles> is the conjugate base of 10-oxocapric acid.  It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as aldehydic acid anion .


The molecule <smiles>[H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>[H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has the role of human metabolite . Its functional parent is arachidonic acid . It is also related to or classified as 2-acylglycerol 20:4  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CC(=O)C1=CC2=CC=CC=C2OC1=O</smiles> is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.


The molecule <smiles>C(=O)(C1=CC(=CC(=C1)N2CCOCC2)F)NC3=CC=4N(C=CC4C=C3)CCC=5C=CN=CC5</smiles> <smiles>C(=O)(C1=CC(=CC(=C1)N2CCOCC2)F)NC3=CC=4N(C=CC4C=C3)CCC=5C=CN=CC5</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , indoles , aminoalkylpyridine , morpholines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid.


The molecule <smiles>CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2</smiles> <smiles>CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2</smiles> is A sulfonic acid containing the camphorsulfonate anion. Its functional parent is camphor . It is a conjugate acid of camphorsulfonate anion . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C</smiles> is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.


The molecule <smiles>CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C(=CC=C2)Cl)Cl)C3=CC4=C(CN[C@@H](C4)C(=O)O)C=C3</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas.


The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)O)(C)C</smiles> <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)O)(C)C</smiles> is Naphthacemycin A1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> is 4-chloro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C[C@@H]([C@@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+).


The molecule <smiles>CC1=CC[C@@]2([C@H]1C2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.


The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.


The molecule <smiles>C1=CN=C(N1)[N+](=O)[O-]</smiles> is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a C-nitro compound and a member of imidazoles. It derives from a 1H-imidazole.


The molecule <smiles>[C@@H](CCC=C(C)C)(CC(O)=O)C</smiles> <smiles>[C@@H](CCC=C(C)C)(CC(O)=O)C</smiles> is A citronellic acid that has (R)-configuration. It is also related to or classified as citronellic acid  .


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2(C=C(C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)O)/C</smiles> is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal.


The molecule <smiles>CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a volatile oil component and a plant metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> <smiles>Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has the role of hapten . Its functional parent is (4-hydroxy-3-nitrophenyl)acetic acid . It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as 2-nitrophenols .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9S)-6-[(2R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CCC#CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>OC(=O)CCC#CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is 4,5-dehydro Docosahexaenoic Acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[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=CC(=C3)C)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-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,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O</smiles> is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and an estradiol.


The molecule <smiles>CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> <smiles>CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is also related to or classified as heterodetic cyclic peptide , azamacrocycle , echinocandin , semisynthetic derivative , antibiotic antifungal drug .


The molecule <smiles>CC(=O)C(C(=O)COP(=O)(O)O)O</smiles> is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 3-hydroxy-2,4-dioxopentyl phosphate(2-).


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as triterpenoid  .


The molecule <smiles>C(CCC=C(C)C)(CC(O)=O)C</smiles> <smiles>C(CCC=C(C)C)(CC(O)=O)C</smiles> is A monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is citronellal .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monoterpenoid , monounsaturated fatty acid .


The molecule <smiles>CCCCC[C@@H](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)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyoctanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctanoyl-CoA.


The molecule <smiles>COCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> <smiles>COCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC(=O)C1CC(NC1)CO</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a beta-amino acid ester, a methyl ester and a secondary amino compound.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-).


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC</smiles> <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC</smiles> is A piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has the role of opioid analgesic . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[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=NC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)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>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has a role as a human metabolite. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine.


The molecule <smiles>NC1=NC(=O)NC(O)C1O</smiles> <smiles>NC1=NC(=O)NC(O)C1O</smiles> is cytosine glycol. Its functional parent is cytosine . It is also related to or classified as hydroxypyrimidine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).


The molecule <smiles>CCCC/C=C\\CCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxohexadecenoyl-CoA(4-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(CO)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CO)=C(C)CCC=C(C)C</smiles> is 3,7-dimethylocta-2,6-dien-1-ol. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as monoterpenoid , octadienol , polyprenol .


The molecule <smiles>O1[C@@H]([C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)OCC</smiles> <smiles>O1[C@@H]([C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)OCC</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has the role of anticoronaviral agent . It has the role of cathepsin B inhibitor . It is also related to or classified as ethyl ester  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  . It is also related to or classified as L-leucine derivative .


The molecule <smiles>CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\\C3=CC=CC=C3)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C</smiles> is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O</smiles> is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated heparin disaccharide and a member of sulfamic acids. It is a conjugate acid of a HP_dp02_0008(3-).


The molecule <smiles>CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)O)O)C)CO)O)O)O</smiles> is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.


The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN</smiles> is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+).


The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3.