Structure database (LMSD)

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LM IDLMFA07050336
Common NameIsovaleryl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-
methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen
diphosphate}
Synonyms3-methylbutanoyl-coenzyme A;3-methylbutyryl-CoA;3-methylbutyryl-coenzyme A;β-
methylbutanoyl-CoA;β-methylbutanoyl-coenzyme A;β-methylbutyryl-CoA;β-
methylbutyryl-coenzyme A;isovaleryl-coenzyme A
Exact Mass
851.1727 (neutral)    Calculate m/z:
FormulaC26H44N7O17P3S
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
PubChem CID165435
KEGG IDC02939
HMDB IDHMDB01113
CHEBI ID15487
InChIKeyUYVZIWWBJMYRCD-ZMHDXICWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
685.43Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP2.96Molar
Refractivity
190.50