Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050098
Common Name(15Z)-tetracosenoyl-CoA
Systematic Name15Z-tetracosenoyl-CoA
Synonyms(15Z)-tetracosenoyl-coenzyme A;(Z)-15-tetracosenoyl-CoA;15cis-tetracosenoyl-
CoA;15cis-tetracosenoyl-coenzyme A;Tetracosenoyl-CoA;nervonoyl-CoA;nervonoyl-
coenzyme A
Exact Mass
1115.4544 (neutral)    Calculate m/z:
FormulaC45H80N7O17P3S
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 CID71448926
HMDB IDHMDB0062221
CHEBI ID74142
InChIKeyQHZAQVTVYPHLKK-YVBAAGQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H80N7O17P3S/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/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(
H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms73Rings3Aromatic Rings2Rotatable Bonds41
 van der Waals
Molecular Volume
1011.49Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP10.29Molar
Refractivity
278.20