Basic information
- 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)CC(O)CCCC(=O)O- InChIKey
VGEBXBQECGWCRH-JXUSAFQPSA-N- Molecular formula
- C28H46N7O20P3S
- Average molar mass
- 925.7 g/mol
- Monoisotopic mass
- 925.17311905
Names & identifiers
- Preferred name
- 3-Hydroxypimeloyl-CoA
- IUPAC
- 7-[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]-5-hydroxy-7-oxoheptanoic acid
Names & synonyms
3-Hydroxypimeloyl-CoA3-hydroxypimelyl-coenzyme A3-hydroxypimeloyl-coenzyme A3-Hydroxypimelyl-CoAS-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}148504-35-27-[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]-5-hydroxy-7-oxoheptanoic acidC06714SCHEMBL640164orb3022249CoA 7:1;O3
Show more names
CHEBI:15485VGEBXBQECGWCRH-JXUSAFQPSA-NLMFA07050224TXB-006963-Hydroxypimelyl-CoA; (Acyl-CoA); [M+H]+;Q270894693-hydroxypimeloyl-coenzyme A;3-hydroxypimelyl-coenzyme A;S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A
Database identifiers
Properties
Computed structural properties
- XLogP
- -6.1
- Topological polar surface area
- 446 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 26
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,600
Related reactions
2 records
Compound notes
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