Structure Database (LMSD)

Common Name
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA
Systematic Name
6Z,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))
LM ID
LMFA07050126
Status
Active
Exact Mass
Calculate m/z
1119.355449
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
DNHDPAXPQGYGIJ-KWFBMMABSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C(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

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 3
Aromatic Rings 2
Rotatable Bonds 36
Van der Waals Molecular Volume 1004.44
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 8.35
Molar Refractivity 278.12

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022