3-Hydroxy-3-methylglutaryl CoA
Basic information
- Standard SMILES
CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
CABVTRNMFUVUDM-UHFFFAOYSA-N- Molecular formula
- C27H44N7O20P3S
- Average molar mass
- 911.7 g/mol
- Monoisotopic mass
- 911.15746899
Overview
HMG-CoA has been reported in Arabidopsis thaliana and Homo sapiens with data available.
Names & identifiers
- Preferred name
- 3-Hydroxy-3-methylglutaryl CoA
- IUPAC
- 5-[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]-3-hydroxy-3-methyl-5-oxopentanoic acid
Names & synonyms
3-Hydroxy-3-methylglutaryl CoARefChem:10679515-(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)-3-hydroxy-3-methyl-5-oxopentanoic acidS-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme ACoenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate)SCHEMBL4358590CABVTRNMFUVUDM-UHFFFAOYSA-NBAA55355DL-3-Hydroxy-3-methylglutaryl coenzyme APD022239NS00120598Coenzyme A, S-(hydrogen 3-hydroxy-3-methylglutarate)
Database identifiers
- PubChem CID
- 84
Properties
Computed structural properties
- XLogP
- -6.6
- Topological polar surface area
- 446 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 24
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,610
Experimental & physicochemical properties
Collision Cross Section261.7 Ų [M-H]-
Related reactions
1 records
Compound notes
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