Structure database (LMSD)

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LM IDLMFA07050127
Common Name(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
Systematic Name6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
Synonyms24:6(n-3);6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA;6Z,9Z,12Z,15Z,18Z,21Z-
tetracosahexaenoyl-CoA;CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z));all-cis-6,9,12,15,18,
21-tetracosahexaenoyl-CoA;tetracosahexaenoyl-CoA
Exact Mass
1105.3762 (neutral)    Calculate m/z:
FormulaC45H70N7O17P3S
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 CID56927909
CHEBI ID63540
InChIKeyKRIFZIRXAAITHR-KWFBMMABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H70N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31
H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-
8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILESC(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(=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 Atoms73Rings3Aromatic Rings2Rotatable Bonds36
 van der Waals
Molecular Volume
998.29Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP9.17Molar
Refractivity
277.73