Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 07:09:38 UTC |
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Update Date | 2021-09-24 07:09:38 UTC |
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HMDB ID | HMDB0304098 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,24-dioxocholest-4-en-26-oyl-CoA |
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Description | 3,24-dioxocholest-4-en-26-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. 3,24-dioxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3,24-dioxocholest-4-en-26-oyl-coa can be found in a number of food items such as saffron, summer grape, common chokecherry, and garden onion, which makes 3,24-dioxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products. |
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Structure | CC(CCC(=O)C(C)C(=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)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4 |
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Synonyms | Not Available |
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Chemical Formula | C48H70N7O19P3S |
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Average Molecular Weight | 1174.1 |
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Monoisotopic Molecular Weight | 1173.36819955 |
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IUPAC Name | [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate |
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Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(=O)C(C)C(=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)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4 |
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InChI Key | ZVFUUGBGZMBUAN-UHFFFAOYSA-J |
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Chemical Taxonomy |
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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 diphosphate
- Steroidal glycoside
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- 24-oxosteroid
- Bile acid, alcohol, or derivatives
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- Steroid
- Delta-4-steroid
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Cyclohexenone
- Fatty amide
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Alkyl phosphate
- 1,3-dicarbonyl compound
- Phosphoric acid ester
- Pyrimidine
- Imidazole
- Heteroaromatic compound
- Tetrahydrofuran
- Azole
- Carboxamide group
- Secondary alcohol
- Carbothioic s-ester
- Ketone
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Cyclic ketone
- Amino acid or derivatives
- Oxacycle
- Sulfenyl compound
- Azacycle
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Amine
- Primary amine
- Organonitrogen compound
- Organooxygen compound
- Organosulfur 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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