Structure database (LMSD)

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LM IDLMFA07050126
Common Name(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA
Systematic Name6Z,9Z,12Z,15Z,18Z,21Z-3-oxotetracosahexaenoyl-CoA
Synonyms(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA;(6Z,9Z,
12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-CoA;(6Z,9Z,12Z,15Z,
18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme A;(6Z,9Z,12Z,15Z,
18Z,21Z)-3-oxotetracosahexaenoyl-coenzyme A;1-(3-oxo-6Z,9Z,12Z,15Z,18Z,21Z-
tetracosahexaenoyl)-CoA;3-keto-THA-CoA;CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z)(3Ke))
Exact Mass
1119.3554 (neutral)    Calculate m/z:
FormulaC45H68N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID70678653
HMDB IDHMDB0060313
CHEBI ID65131
SWISSLIPIDS IDSLM:000000765
InChIKeyDNHDPAXPQGYGIJ-KWFBMMABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H68N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,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-/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)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
1004.44Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP8.35Molar
Refractivity
278.12