3-hydroxybutanoyl CoA

HCID 521
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Basic information

Standard SMILES
CC(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
QHHKKMYHDBRONY-UHFFFAOYSA-N
Molecular formula
C25H42N7O18P3S
Average molar mass
853.6 g/mol
Monoisotopic mass
853.15198968

Names & identifiers

Preferred name
3-hydroxybutanoyl CoA
IUPAC
S-[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]ethyl] 3-hydroxybutanethioate

Names & synonyms

3-hydroxybutanoyl CoASCHEMBL11940284PD041790

Database identifiers

PubChem CID
521

Properties

Computed structural properties

XLogP
-5.9
Topological polar surface area
409 Ų
Hydrogen bond donors
10
Hydrogen bond acceptors
23
Rotatable bonds
22
Heavy atoms
54

Related reactions

1 records
New reaction record

Compound notes

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