Structure Database (LMSD)

Common Name
Isovaleryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 3-methylbutanoyl-coenzyme A
  • 3-methylbutyryl-CoA
  • 3-methylbutyryl-coenzyme A
  • beta-methylbutanoyl-CoA
  • beta-methylbutanoyl-coenzyme A
  • beta-methylbutyryl-CoA
  • beta-methylbutyryl-coenzyme A
  • isovaleryl-coenzyme A
LM ID
LMFA07050336
Status
Active
Exact Mass
Calculate m/z
851.172734
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
UYVZIWWBJMYRCD-ZMHDXICWSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[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

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 685.43
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 2.96
Molar Refractivity 190.50

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Created at
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Updated at
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