3-Hydroxy-3-methylglutaryl CoA

HCID 84
Substructure searchFind similar structures

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

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

Experimental & physicochemical properties

Collision Cross Section265.5 Ų [M+H]+；267.2 Ų [M-2H+Na]-；265.7 Ų [M+Na]+；261.7 Ų [M-H]-

Related reactions

1 records
New reaction record

Linked notes

Loading…