Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050121
Common Name(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
Systematic Name4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
Synonyms(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA;(4Z,7Z,10Z,13Z,
16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-coenzyme A;(4Z,7Z,10Z,13Z,16Z,19Z)-
docosahexaenoyl-coenzyme A;4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA;4Z,7Z,10Z,
13Z,16Z,19Z-docosahexaenoyl-coenzyme A;CoA(22:6(4Z,7Z,10Z,13Z,16Z,19Z));DHA-CoA
Exact Mass
1077.3449 (neutral)    Calculate m/z:
FormulaC43H66N7O17P3S
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 CID70678705
CHEBI ID65132
InChIKeyMENFZXMQSYYVRK-CRCGJGBYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H66N7O17P3S/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/h5
-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3
H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-
11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1
SMILESC(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O
)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2
)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms71Rings3Aromatic Rings2Rotatable Bonds34
 van der Waals
Molecular Volume
963.69Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP8.39Molar
Refractivity
268.50