Structure database (LMSD)

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LM IDLMFA07050340
Common NameLauroyl-CoA
Systematic NameDodecanoyl-CoA
Synonyms-
Exact Mass
949.2823 (neutral)    Calculate m/z:
FormulaC33H58N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID165436
KEGG IDC01832
HMDB IDHMDB0003571
CHEBI ID15521
InChIKeyYMCXGHLSVALICC-GMHMEAMDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15
-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(
43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-
3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,
28+,32-/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)CCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings3Aromatic Rings2Rotatable Bonds30
 van der Waals
Molecular Volume
806.53Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP5.84Molar
Refractivity
222.89