Structure database (LMSD)

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LM IDLMFA07050222
Common Name3-hydroxyisovaleryl-CoA
Systematic Name3-hydroxy-3-methyl-butanoyl-CoA
Synonyms3-hydroxy-3-methylbutanoyl-CoA;3-hydroxy-3-methylbutanoyl-coenzyme A;3-hydroxy-
3-methylbutyryl-CoA;3-hydroxy-3-methylbutyryl-coenzyme A;β-hydroxyisovaleryl-
CoA;β-hydroxyisovaleryl-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]
AbbrevCoA 5:0;O
PubChem CID11966188
KEGG IDC05998
HMDB IDHMDB06870
CHEBI ID28291
InChIKeyPEVZKILCBDEOBT-CITAKDKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1
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SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(O)(C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2
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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
 logP2.36Molar
Refractivity
192.47