Structure database (LMSD)

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LM IDLMFA07050289
Common NameBehenoyl-CoA
Systematic NameDocosanoyl-CoA
SynonymsBehenyl-coenzyme A;Docosanoyl-CoA;behenoyl-coenzyme A;behenyl CoA;docosanoyl-
coenzyme A
Exact Mass
1089.4388 (neutral)    Calculate m/z:
FormulaC43H78N7O17P3S
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 CID168166
CHEBI ID65088
InChIKeyNDDZLVOCGALPLR-GNSUAQHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)
63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h3
0-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,
48)(H2,56,57,58)/t32-,36-,37-,38+,42-/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(CCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms71Rings3Aromatic Rings2Rotatable Bonds40
 van der Waals
Molecular Volume
979.53Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP9.74Molar
Refractivity
269.06