Structure database (LMSD)

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LM IDLMFA07050125
Common Name(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA
Systematic Name3-hydroxy-6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
Synonyms(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA;(6Z,
9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme
A;(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A;1-(3-hydroxy-
6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl)-CoA;1-3-hydroxy-THA-CoA;CoA(24:6(6Z,
9Z,12Z,15Z,18Z,21Z)(3OH))
Exact Mass
1121.3711 (neutral)    Calculate m/z:
FormulaC45H70N7O18P3S
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 CID70678621
HMDB IDHMDB0060312
CHEBI ID65130
InChIKeyJJCGUWRDULVWQG-MOYVEXGTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-
72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42
(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19
,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6
-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,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)C(O)CC(=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 Atoms74Rings3Aromatic Rings2Rotatable Bonds36
 van der Waals
Molecular Volume
1007.08Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP8.43Molar
Refractivity
279.63