| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:17:46 UTC |
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| Update date | 2019-11-26 03:21:45 UTC |
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| Primary ID | FDB030456 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-oxo-eicosatrienoyl-CoA |
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| Description | 3-oxo-eicosatrienoyl-coa, also known as (11z,14z,17z)-3-oxoeicosatrienoyl-conezyme a(4-) or 3-keto-(11cis,14cis,17cis)-icosatrienoyl-coa(4-), is a member of the class of compounds known as long-chain 3-oxoacyl coas. Long-chain 3-oxoacyl coas are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-oxo-eicosatrienoyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-oxo-eicosatrienoyl-coa can be found in a number of food items such as sourdock, tartary buckwheat, cornmint, and macadamia nut (m. tetraphylla), which makes 3-oxo-eicosatrienoyl-coa a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C41H62N7O18P3S |
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| IUPAC name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate |
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| InChI Identifier | InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 |
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| InChI Key | DFYFQQXXTCLFNG-UBQHHBPXSA-J |
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| Isomeric SMILES | [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(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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| Average Molecular Weight | 1065.96 |
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| Monoisotopic Molecular Weight | 1065.310684672 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. |
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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 | Long-chain 3-oxoacyl CoAs |
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| Alternative Parents | |
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| Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Alkyl phosphate
- N-acyl-amine
- 1,3-dicarbonyl compound
- N-substituted imidazole
- Organic phosphoric acid derivative
- Pyrimidine
- Monosaccharide
- Imidolactam
- Phosphoric acid ester
- Fatty amide
- Tetrahydrofuran
- Heteroaromatic compound
- Azole
- Imidazole
- Carboxamide group
- Ketone
- Carbothioic s-ester
- Amino acid or derivatives
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Oxacycle
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Primary amine
- Organic oxide
- Amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic anion
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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