Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050360
Common NamePalmitoyl-CoA
Systematic NameHexadecanoyl-CoA
SynonymsCoenzyme A, S-hexadecanoate;Palmitoyl coenzyme A;S-Palmitoylcoenzyme A;
Palmityl-CoA
Exact Mass
1005.3449 (neutral)    Calculate m/z:
FormulaC37H66N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID644109
KEGG IDC00154
HMDB IDHMDB0059623
CHEBI ID15525
InChIKeyMNBKLUUYKPBKDU-BBECNAHFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h24-26,30-32,36,47-4
8H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t
26-,30-,31-,32+,36-/m1/s1
SMILES[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
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings3Aromatic Rings2Rotatable Bonds34
 van der Waals
Molecular Volume
875.73Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.40Molar
Refractivity
241.36