Basic information
- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(=O)O- InChIKey
OTEACGAEDCIMBS-UHFFFAOYSA-N- Molecular formula
- C27H44N7O20P3S
- Average molar mass
- 911.7 g/mol
- Monoisotopic mass
- 911.15746899
Names & identifiers
- Preferred name
- 3-hydroxyhexanedioyl-CoA
- IUPAC
- 6-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-6-oxohexanoic acid
Names & synonyms
3-hydroxyhexanedioyl-CoACID90; (Acyl-CoA); [M+H]+;
Database identifiers
- PubChem CID
- 90
Properties
Computed structural properties
- XLogP
- -6.5
- Topological polar surface area
- 446 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 25
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,580
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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