Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB120313 |
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Identification |
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Name: |
5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA |
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Description: | Not Available |
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Structure |
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Synonyms: | |
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Chemical Formula: |
C34H50N7O19P3S |
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Average Molecular Weight: |
985.786 |
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Monoisotopic Molecular
Weight: |
989.2408 |
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InChI Key: |
AKNIQSRWPADUMX-ODLRQIBISA-J |
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InChI: | InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | Not Available |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CCC1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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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 |
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
- 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
- Imidolactam
- Alkyl phosphate
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Pyrimidine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Azole
- Cyclic alcohol
- Imidazole
- Tetrahydrofuran
- Heteroaromatic compound
- Carboxamide group
- Thiocarboxylic acid ester
- Ketone
- Carbothioic s-ester
- Secondary alcohol
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Sulfenyl compound
- Organoheterocyclic compound
- Thiocarboxylic acid or derivatives
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Primary amine
- Alcohol
- Amine
- Organosulfur compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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External Descriptors |
- a small molecule (CPD-13755)
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Physical Properties |
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State: |
Not Available |
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Charge: | Not Available |
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Melting point: |
Not Available |
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Experimental Properties: |
Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA + Acceptor → (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA + Donor-H25-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA + NADP+ → 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA + NADPH + Hydrogen ion |
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Pathways: |
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
Not Available |
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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External Links: |
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