Structure Database (LMSD)

Common Name
Palmitoyl-CoA
Systematic Name
Hexadecanoyl-CoA
Synonyms
  • Coenzyme A, S-hexadecanoate
  • Palmitoyl coenzyme A
  • S-Palmitoylcoenzyme A
  • Palmityl-CoA
LM ID
LMFA07050360
Status
Active
Exact Mass
Calculate m/z
1005.344884
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)
MNBKLUUYKPBKDU-BBECNAHFSA-N
InChi (Click to copy)
InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/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)CCCCCCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 875.73
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 7.40
Molar Refractivity 241.36

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Created at
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Updated at
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