Structure database (LMSD)

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LM IDLMFA07050157
Common Name(S)-3-hydroxyisobutyryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-
methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(S)-3-hydroxy-2-methylpropanoyl-coenzyme A;(S)-3-hydroxy-2-methylpropionyl-
coenzyme A;(S)-3-hydroxyisobutanoyl-CoA;(S)-3-hydroxyisobutanoyl-coenzyme A;(S)
-3-hydroxyisobutyryl-coenzyme A
Exact Mass
853.1520 (neutral)    Calculate m/z:
FormulaC25H42N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID11966163
KEGG IDC06000
HMDB IDHMDB01052
CHEBI ID28259
InChIKeyWWEOGFZEFHPUAM-UQCJFRAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2
,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-
16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28
,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)
NCCC(=O)NCCSC([C@@H](C)CO)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
676.92Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP1.83Molar
Refractivity
187.79