mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin attached to a 2''-O-galloyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is cyanidin cation. It is also related to or classified as beta-D-glucoside . It is also related to or classified as beta-D-galactoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as gallate ester, monosaccharide derivative.
The molecule <smiles>CCN=C=O</smiles> is an isocyanate having an ethyl group attached to the nitrogen. It is also related to or classified as isocyanates.
The molecule <smiles>C\C=C(\C)C(=O)Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has the role of plant metabolite. Its functional parent is luteolin 7-O-beta-D-glucoside. Its functional parent is angelic acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as enoate ester . It is also related to or classified as dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>O[C@H]1[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has the role of plant metabolite. Its functional parent is 4-hydroxybenzoic acid. Its functional parent is quercetin 3-O-beta-D-galactopyranoside. It is also related to or classified as beta-D-galactoside .  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as benzoate ester, monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O</smiles> is A monosaccharide derivative that is  eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is eriodictyol. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as beta-D-glucoside . It is also related to or classified as gallate ester, trihydroxyflavanone, 3'-hydroxyflavanones, monosaccharide derivative.
The molecule <smiles>CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> is A hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of serotonergic antagonist. It has the role of antiemetic. It is also related to or classified as hydrochloride.
The molecule <smiles>COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an  alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with  two molecules of trans-caffeic acid respectively. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is also related to or classified as methyl ester .  It is also related to or classified as alkyl caffeate ester . It is also related to or classified as quinic acid.
The molecule <smiles>C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C</smiles> is A sesquiterpenoid that is solavetivone substituted by a hydroxy group at position 15. It has the role of plant metabolite. Its functional parent is solavetivone. It is also related to or classified as primary alcohol . It is also related to or classified as sesquiterpenoid, spiro compound, cyclic ketone.
The molecule <smiles>C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has the role of phytoalexin. It has the role of plant metabolite. It is also related to or classified as sesquiterpenoid, spiro compound, cyclic ketone.
The molecule <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2</smiles> is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is a conjugate acid of palonosetron. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is dihydroconiferyl alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxybenzene, monosaccharide derivative.
The molecule <smiles>C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> is A vetispirane sesquiterpenoid that is  lubimin substituted by a hydroxy group at position 3. It has the role of plant metabolite. Its functional parent is lubimin. It is also related to or classified as aldehyde . It is also related to or classified as diol . It is also related to or classified as vetispirane sesquiterpenoid.
The molecule <smiles>CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organofluorine compound . It is also related to or classified as toluenes, aminopyridine, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has the role of human metabolite. Its functional parent is prostaglandin G2.  It is also related to or classified as 2-monoglyceride . It is also related to or classified as prostaglandins G . It is also related to or classified as hydroperoxy fatty ester, olefinic compound, organic peroxide, bridged compound.
The molecule <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of serotonergic antagonist. It has the role of antiemetic.   It is also related to or classified as delta-lactam . It is also related to or classified as organic heterotricyclic compound, azabicycloalkane.
The molecule <smiles>[H+].COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is an organic cation obtained by protonation of nintedanib. It is a conjugate acid of nintedanib. It is also related to or classified as organic cation.
The molecule <smiles>C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=C\C(O)=O</smiles> is an  oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has the role of plant metabolite. Its functional parent is (+)-abscisic acid. It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has the role of human metabolite. Its functional parent is prostaglandin H2. It is also related to or classified as 2-monoglyceride . It is also related to or classified as prostaglandins H . It is also related to or classified as secondary alcohol . It is also related to or classified as olefinic compound, organic peroxide, bridged compound.
The molecule <smiles>CCCCCCC(O)C\C=C\CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. Its functional parent is elaidic acid. It is a conjugate acid of (9E)-12-hydroxyoctadec-9-enoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, hydroxy fatty acid.
The molecule <smiles>COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. It has the role of antifibrotic agent. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of angiogenesis inhibitor. It has the role of fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as methyl ester .    It is also related to or classified as enamine . It is also related to or classified as aromatic amine, oxindoles, N-alkylpiperazine, aromatic ester, aromatic amide.
The molecule <smiles>CCS(O)(=O)=O.COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has the role of antifibrotic agent. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of angiogenesis inhibitor. It has the role of fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as organosulfonate salt.
The molecule <smiles>NCCCCCCCCNP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> is A nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is also related to or classified as GTP . It is also related to or classified as nucleoside triphosphate analogue.
The molecule <smiles>COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O</smiles> is A member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. It is also related to or classified as secondary carboxamide .  It is also related to or classified as phenols . It is also related to or classified as cinnamamides, aromatic ether, hydroxyindoles.
The molecule <smiles>Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1</smiles> is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug. It has the role of hepatitis C protease inhibitor. It is also related to or classified as lactam .       It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as aromatic ether, pyrazines, phenanthridines, cyclopropanes, azamacrocycle, aromatic amide.
The molecule <smiles>CC(C)=CCc1c(O)ccc2C(=O)CC(Oc12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has the role of plant metabolite. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)[C@@H]1O</smiles> is A flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of plant metabolite. It is also related to or classified as dihydroxyflavone, flavone C-glycoside.
The molecule <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1</smiles> is A dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug. It has the role of hepatitis C virus nonstructural protein 5A inhibitor. Its functional parent is Val-Pro.   It is also related to or classified as dipeptide . It is also related to or classified as carbamate ester, pyrrolidines, aromatic amide.
The molecule <smiles>O.[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is A hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug. It has the role of nonnucleoside hepatitis C virus polymerase inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-hexadec-9-enoyl (pamitoleoyl) and octadecanoyl (stearoyl) respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O</smiles> is A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as nitrile .   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, monocarboxylic acid, secondary amino compound, tertiary amino compound, cyclopropanes.
The molecule <smiles>[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug. It has the role of nonnucleoside hepatitis C virus polymerase inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. Its functional parent is 11-epi-prostaglandin F2alpha. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylethanolamine .
The molecule <smiles>C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> is A penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is also related to or classified as penicillinate anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is 1-phosphatidyl-1D-myo-inositol in which the 1- and 2-acyl groups are specified as (5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl and octadecanoyl (stearoyl) respectively. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol .
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. Its functional parent is prostaglandin D2. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylethanolamine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> is A hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has the role of antiviral drug. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is an organic nitrogen anion obtained by deprotonation of the sulfonamide nitrogen of dasabuvir. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O</smiles> is A member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug. It has the role of nonnucleoside hepatitis C virus polymerase inhibitor. Its functional parent is uracil.  It is also related to or classified as sulfonamide . It is also related to or classified as naphthalenes, aromatic ether, pyrimidone.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phytoceramide in which the N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>[Na+].C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acyllysophosphatidylethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A dihydroceramide in which the N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-) .