Structure database (LMSD)

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LM IDLMFA07050109
Common Name(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
Systematic Name3S-hydroxy-2S-methylbutanoyl-CoA
Synonyms(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A;(S,S)-3-hydroxy-2-methylbutanoyl-
coenzyme A;(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A
Exact Mass
867.1676 (neutral)    Calculate m/z:
FormulaC26H44N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID11966220
CHEBI ID15449
InChIKeyPEKYNTFSOBAABV-LQUDNSJZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)2
6(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-
32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H
,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+
/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)[C@@H](O)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
694.22Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP2.22Molar
Refractivity
192.40