| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:49:54 UTC |
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| Update date | 2015-07-21 06:59:37 UTC |
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| Primary ID | FDB029086 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (3S)-3-Hydroxydodec-cis-6-enoyl-CoA |
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| Description | (3S)-3-hydroxylinoleoyl-CoA is an acy-CoA with (3S)-3-hydroxydodec-cis-6-enoate 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.
(3S)-3-hydroxydodec-cis-6-enoyl-CoA is an intermediate in Di-unsaturated fatty acid beta-oxidation pathway. In the reaction, it acts as the precursor of producing (3S)-3-hydroxydodec-cis-6-enoyl-CoA[X] [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 | C33H52N7O18P3S |
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| IUPAC name | 3-hydroxy-3-({2-[(2-{[(3S,6Z)-3-hydroxydodec-6-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl ({[(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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b9-8-/t21-,22+,26-,27-,28?,32+/m0/s1 |
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| InChI Key | XPCGRNRSXHPWGU-IDCSGFPPSA-J |
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| Isomeric SMILES | CCCCC\C=C/CC[C@H](O)CC(=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 | 959.788 |
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| Monoisotopic Molecular Weight | 959.230238121 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. |
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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 | 3-hydroxyacyl 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
- N-substituted imidazole
- Alkyl phosphate
- Organic phosphoric acid derivative
- N-acyl-amine
- Monosaccharide
- Pyrimidine
- Fatty amide
- Phosphoric acid ester
- Imidolactam
- Tetrahydrofuran
- Imidazole
- Heteroaromatic compound
- Azole
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- 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 | 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 | 53481428 |
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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 | HMDB12476 |
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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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