Structure database (LMSD)

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LM IDLMFA07050250
Common Name3-ketopalmitoyl-CoA
Systematic Name3-oxohexadecanoyl-CoA
Synonyms3-oxopalmitoyl-CoA
Exact Mass
1019.3241 (neutral)    Calculate m/z:
FormulaC37H64N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID169621
CHEBI ID15491
SWISSLIPIDS IDSLM:000000869
InChIKeyNQMPLXPCRJOSHL-BBECNAHFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18
-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-
63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,3
6,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52
,53)/t26-,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)CC(=O)CCCCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms66Rings3Aromatic Rings2Rotatable Bonds34
 van der Waals
Molecular Volume
881.88Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP6.58Molar
Refractivity
241.75