Structure database (LMSD)

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LM IDLMFA07050329
Common NameArachidoyl-CoA
Systematic NameEicosanoyl-CoA
Synonymsicosanoyl-CoA
Exact Mass
1061.4075 (neutral)    Calculate m/z:
FormulaC41H74N7O17P3S
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 CID3081439
CHEBI ID15527
InChIKeyJYLSVNBJLYCSSW-IBYUJNRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50
)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-
30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,3
4-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2
,54,55,56)/t30-,34-,35-,36+,40-/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)CCCCCCCCCCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms69Rings3Aromatic Rings2Rotatable Bonds38
 van der Waals
Molecular Volume
944.93Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP8.96Molar
Refractivity
259.83