| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-11 23:45:02 UTC |
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| Updated at | 2024-09-11 23:45:02 UTC |
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| NP-MRD ID | NP0339829 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-hydroxyadipyl-CoA |
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| Description | 3-Hydroxyadipyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 3-hydroxyadipyl-CoA was first documented in 2015 (PMID: 26189483). Based on a literature review a small amount of articles have been published on 3-hydroxyadipyl-CoA (PMID: 34348702) (PMID: 30885326). |
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| Structure | CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O InChI=1/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H39N7O20P3S |
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| Average Mass | 906.6200 Da |
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| Monoisotopic Mass | 906.12109 Da |
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| IUPAC Name | 6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate |
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| Traditional Name | 6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O |
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| InChI Identifier | InChI=1/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5 |
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| InChI Key | OTEACGAEDCIMBS-UHFFFAOYNA-I |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound 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
- Medium-chain hydroxy acid
- Purine
- Medium-chain fatty acid
- Aminopyrimidine
- Hydroxy fatty acid
- Thia fatty acid
- Fatty acid
- Fatty amide
- Imidolactam
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Imidazole
- Azole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Thiocarboxylic acid ester
- Amino acid
- Carbothioic s-ester
- Amino acid or derivatives
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Azacycle
- Sulfenyl compound
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Primary amine
- Organic oxide
- Alcohol
- Amine
- Organosulfur compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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