Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050022
Common NameDecanoyl-CoA
Systematic NameDecanoyl-CoA
Synonyms-
Exact Mass
921.2510 (neutral)    Calculate m/z:
FormulaC31H54N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID16061167
KEGG IDC05274
HMDB IDHMDB06404
CHEBI ID28493
InChIKeyCNKJPHSEFDPYDB-XBZDCTFPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29
(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(
53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H
,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24?,25+,26+,30
-/m1/s1
SMILES[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP
(O)(O)=O)=O)(C)C)(C(=O)NCCC(=O)NCCSC(CCCCCCCCC)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings3Aromatic Rings2Rotatable Bonds28
 van der Waals
Molecular Volume
771.93Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP5.06Molar
Refractivity
213.66