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(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O- InChIKey
QFOMSXVUILWRSA-VBDPZXIHSA-N- Molecular formula
- C28H42N7O18P3S
- Average molar mass
- 889.7 g/mol
Names & identifiers
- Preferred name
- 6-oxocyclohex-1-ene-1-carboxyl-CoA
- IUPAC
- S-[2-[3-[[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]ethyl] 6-oxocyclohexene-1-carbothioate
Names & synonyms
6-oxocyclohex-1-ene-1-carboxyl-CoAQFOMSXVUILWRSA-VBDPZXIHSA-N6-oxocylohex-1-ene-1-carboxyl-CoA6-Ketoxycyclohex-1-ene-1-carboxyl-Coenzyme ACID442450; (Acyl-CoA); [M+H]+;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6-oxocyclohex-1-en-1-yl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Database identifiers
- PubChem CID
- 442450
- Nikkaji
- J2.771.191J
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 406 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 21
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,660
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
2 records
Compound notes
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