Structure Database (LMSD)

Common Name
Butyryl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms
  • 4:0-CoA
  • Butyryl-CoA
  • Butyryl-coa
  • Butyryl-coenzyme A
  • C4:0-CoA
  • Coenzyme A, S-butanoate
  • S-Butyryl-coenzym-A
  • S-butanoyl-CoA
  • S-butanoyl-coenzyme A
  • S-butyryl-CoA
  • S-butyryl-coenzyme A
  • butanoyl-CoA
  • butanoyl-coenzyme A
LM ID
LMFA07050292
Status
Active
Exact Mass
Calculate m/z
837.157084
Formula
Abbrev



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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CRFNGMNYKDXRTN-CITAKDKDSA-N
InChi (Click to copy)
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/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(CCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 668.13
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 2.72
Molar Refractivity 185.95

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Created at
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Updated at
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