2,3-didehydroadipoyl-CoA
Basic information
- CAS
138149-18-5- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCC(=O)O- InChIKey
ZFXICKRXPZTFPB-BIEWRJSYSA-N- Molecular formula
- C27H42N7O19P3S
- Average molar mass
- 893.6 g/mol
- Monoisotopic mass
- 893.1469043
Names & identifiers
- Preferred name
- 2,3-didehydroadipoyl-CoA
- IUPAC
- 6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohex-4-enoic acid
- English name
- 5-Carboxy-2-pentenoyl-CoA
- Molecular formula
- C27H42N7O19P3S
- Molecular weight
- 893.65
Names & synonyms
2,3-didehydroadipoyl-CoAorb3022227SCHEMBL18342632SCHEMBL29399803DTXSID001270383Coenzyme A, S-(6-hydrogen 2-hexenedioate)Q27139413(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatetracos-20-en-24-oic acid6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxo-hex-4-enoic acid5-Carboxy-2-pentenoyl-CoAS-(6-hydrogen-2-hexenedioate)-CoA
Database identifiers
- CAS
138149-18-5- PubChem CID
- 9543335
- DTXSID
DTXSID001270383
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 24
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,590
Physicochemical properties
- Density
- 1.844 · 1.844±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.157 · 1.157±0.50(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 5-Carboxy-2-pentenoyl-CoA is a polyol.
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Compound notes
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