| Record Information |
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| Version | 2.0 |
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| Creation Date | 2012-10-10 12:19:12 -0600 |
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| Update Date | 2015-06-03 17:26:02 -0600 |
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| Secondary Accession Numbers | |
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| Identification |
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| Name: | 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA |
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| Description | 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA is an intermediate in vitamin K biosynthesis. It is a substrate for the enzyme 1,4-dihydroxy-2-naphthoyl-CoA synthase which catalyzes the reaction 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA = 1,4-dihydroxy-2-naphthoyl-CoA + H(2)O |
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| Structure | |
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| Synonyms: | | Value | Source |
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| 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoic acid | Generator | | 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoate | Generator | | 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoic acid | Generator |
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| Chemical Formula: | C32H40N7O20P3S |
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| Weight: | Average: 967.681
Monoisotopic: 967.126166981 |
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| InChI Key: | KVAQAPQXOXTRAE-HSJNEKGZSA-J |
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| InChI: | InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t20-,24-,25-,26+,30-/m1/s1 |
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| CAS number: | Not Available |
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| IUPAC Name: | 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate |
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| Traditional IUPAC Name: | 2-[4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate |
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| SMILES: | [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl thioesters |
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| Direct Parent | Acyl CoAs |
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| Alternative Parents | |
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| Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Alkyl-phenylketone
- N-glycosyl compound
- Glycosyl compound
- Butyrophenone
- Pentose monosaccharide
- Organic pyrophosphate
- Monosaccharide phosphate
- 6-aminopurine
- Phenylketone
- Purine
- Imidazopyrimidine
- Benzoic acid
- Benzoic acid or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Benzoyl
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Benzenoid
- Alkyl phosphate
- Pyrimidine
- Phosphoric acid ester
- Organic phosphoric acid derivative
- N-substituted imidazole
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Azole
- Amino acid
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary alcohol
- Ketone
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- Organic anion
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State: | Not Available |
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| Charge: | -4 |
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| Melting point: | Not Available |
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| Experimental Properties: | |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations: | Cytoplasm |
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| Reactions: | |
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| SMPDB Pathways: | Not Available |
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| KEGG Pathways: | Not Available |
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| EcoCyc Pathways: | Not Available |
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| Concentrations |
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| Not Available |
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| Spectra |
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| Spectra: | |
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| References |
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| References: | - Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
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| Synthesis Reference: | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| Links |
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| External Links: | | Resource | Link |
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| CHEBI ID | Not Available | | HMDB ID | Not Available | | Pubchem Compound ID | Not Available | | Kegg ID | Not Available | | ChemSpider ID | Not Available | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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