Structure database (LMSD)

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LM IDLMFA07050372
Common NameLignoceroyl-CoA
Systematic NameTetracosanoyl-CoA
SynonymsC24:0-CoA;C24:0-coenzyme A;Lignoceroyl-coa;Lignoceroyl-coenzyme
A;Tetracosanoyl-CoA;tetracosanoyl-coenzyme A
Exact Mass
1117.4701 (neutral)    Calculate m/z:
FormulaC45H82N7O17P3S
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 CID3082227
KEGG IDC16529
HMDB IDHMDB0060239
CHEBI ID52974
InChIKeyMOYMQYZWIUKGGY-JBKAVQFISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(
61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37
)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,
46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms73Rings3Aromatic Rings2Rotatable Bonds42
 van der Waals
Molecular Volume
1014.13Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP10.52Molar
Refractivity
278.29