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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120263 |
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Identification |
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| Name: |
3-oxo-5,6-didehydrosuberyl-CoA semialdehyde |
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| Description: | Not Available |
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Structure |
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| Synonyms: | - (5Z)-3,8-dioxooct-5-enoyl-CoA
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Chemical Formula: |
C29H40N7O19P3S |
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| Average Molecular Weight: |
915.652 |
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| Monoisotopic Molecular
Weight: |
919.16254 |
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| InChI Key: |
XYGQIZWAZKPGNV-ZVEAYUPDSA-J |
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| InChI: | InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/b4-3-/t18-,22-,23-,24+,28-/m1/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)CC(CC=CC[CH]=O)=O)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[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 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
- 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
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Phosphoric acid ester
- Alkyl phosphate
- 1,3-dicarbonyl compound
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Alpha-hydrogen aldehyde
- Tetrahydrofuran
- Thiocarboxylic acid ester
- Ketone
- Carboxamide group
- Carbothioic s-ester
- Amino acid or derivatives
- Secondary alcohol
- Secondary carboxylic acid amide
- Oxacycle
- Carboxylic acid derivative
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Thiocarboxylic acid or derivatives
- Primary amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Aldehyde
- Amine
- Organopnictogen compound
- 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 |
- a small molecule (CPDMETA-13650)
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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: | |
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Pathways: |
- phenylacetate degradation I (aerobic)PWY0-321
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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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