Structure Database (LMSD)

Common Name
(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA
Systematic Name
8Z,11Z,14Z,17Z-eicosatetraenoyl-CoA
Synonyms
  • (8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA
  • (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA
  • 20:4(n-3)
  • 8Z,11Z,14Z,17Z-eicosatetraenoyl-CoA
  • CoA(20:4(8Z,11Z,14Z,17Z))
  • all-cis-8,11,14,17-eicosatetraenoyl-CoA
  • all-cis-8,11,14,17-icosatetraenoyl-CoA
LM ID
LMFA07050134
Status
Active
Exact Mass
Calculate m/z
1053.344884
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PLHICYKOPITJJT-QWOXCLFSSA-N
InChi (Click to copy)
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 934.37
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 8.06
Molar Refractivity 259.45

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Created at
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Updated at
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