| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:08:19 UTC |
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| Update date | 2019-11-26 03:21:43 UTC |
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| Primary ID | FDB030376 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,22-dioxochol-4-en-24-oyl-CoA |
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| Description | 3,22-dioxochol-4-en-24-oyl-coa is a member of the class of compounds known as 3-oxo-acyl coas. 3-oxo-acyl coas are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3,22-dioxochol-4-en-24-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3,22-dioxochol-4-en-24-oyl-coa can be found in a number of food items such as spirulina, oat, common bean, and wakame, which makes 3,22-dioxochol-4-en-24-oyl-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 | C45H64N7O19P3S |
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| IUPAC name | [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate |
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| InChI Identifier | InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4 |
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| InChI Key | MUOUYOUSQGFFIP-UHFFFAOYSA-J |
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| Isomeric SMILES | CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N |
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| Average Molecular Weight | 1132.02 |
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| Monoisotopic Molecular Weight | 1131.321249356 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo 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-oxo-acyl 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
- Steroidal glycoside
- Bile acid, alcohol, or derivatives
- 22-oxosteroid
- 21-oxosteroid
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-4-steroid
- Steroid
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Cyclohexenone
- 1,3-dicarbonyl compound
- Fatty amide
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Imidolactam
- Pyrimidine
- Azole
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Carbothioic s-ester
- Carboxamide group
- Secondary alcohol
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Ketone
- Cyclic ketone
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Organosulfur compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Primary amine
- Organic oxygen compound
- Amine
- Alcohol
- 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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