Structure Database (LMSD)

Common Name
Propionyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms
  • Propionyl-coenzyme A
  • S-Propionyl-coenzym-A
  • S-Propionylcoenzyme A
  • S-propanoyl-CoA
  • S-propanoyl-coenzyme A
  • propanoyl-coenzyme A
LM ID
LMFA07050364
Status
Active
Exact Mass
Calculate m/z
823.141434
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QAQREVBBADEHPA-IEXPHMLFSA-N
InChi (Click to copy)
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/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)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 52
Rings 3
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 650.83
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 2.33
Molar Refractivity 181.34

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022