Structure Database (LMSD)

Common Name
Malonyl-CoA
Systematic Name
Malonyl CoA
Synonyms
  • Coenzyme A, S-(hydrogen propanedioate)
  • S-(Hydrogen malonyl)coenzyme A
LM ID
LMFA07050345
Status
Active
Exact Mass
Calculate m/z
853.115614
Formula
Abbrev




Download as...
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)
LTYOQGRJFJAKNA-DVVLENMVSA-N
InChi (Click to copy)
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,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(O)=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 54
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 665.77
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 1.39
Molar Refractivity 183.30

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Created at
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Updated at
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