| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:49:57 UTC |
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| Update date | 2015-07-21 06:59:37 UTC |
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| Primary ID | FDB029089 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA |
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| Description | (4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA is an acy-CoA with (4R,8R,12R)-trimethyl-2E-tridecenoate moiety.
Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. [HMDB] |
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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 | C37H60N7O17P3S |
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| IUPAC name | 3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,4S,8S)-4,8,12-trimethyltridec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate |
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| InChI Identifier | InChI=1S/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b14-13+/t24-,25-,26+,30-,31-,32?,36+/m0/s1 |
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| InChI Key | XDRCVDXWYZRMDN-BFEXNXLWSA-J |
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| Isomeric SMILES | CC(C)CCC[C@H](C)CCC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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)N1C=NC2=C1N=CN=C2N |
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| Average Molecular Weight | 999.895 |
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| Monoisotopic Molecular Weight | 999.297923755 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl 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 2-enoyl 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
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- Glycosyl compound
- N-glycosyl compound
- Beta amino acid or derivatives
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Phosphoric acid ester
- Alkyl phosphate
- Pyrimidine
- Tetrahydrofuran
- Azole
- Heteroaromatic compound
- Imidazole
- Carbothioic s-ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Thiocarboxylic acid ester
- Carboxamide group
- Amino acid or derivatives
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Primary amine
- Organosulfur compound
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Alcohol
- Amine
- 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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| 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 | 53481434 |
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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 | HMDB12480 |
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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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