Structure Database (LMSD)

Common Name
(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
Systematic Name
5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA
Synonyms
  • (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA
  • (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
  • 20:5(n-3)
  • 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA
  • CoA(20:5(5Z,8Z,11Z,14Z,17Z))
  • all-cis-5,8,11,14,17-eicosapentaenoyl-CoA
  • all-cis-5,8,11,14,17-icosapentaenoyl-CoA
LM ID
LMFA07050122
Status
Active
Exact Mass
Calculate m/z
1051.329234
Formula
Abbrev


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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)
JWZLRYCDDXHXDL-LCMHIRPZSA-N
InChi (Click to copy)
InChI=1S/C41H64N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(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-,18-17-/t30-,34-,35-,36+,40-/m1/s1
SMILES (Click to copy)
C(=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(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)=O)/CC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 931.73
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 7.84
Molar Refractivity 259.36

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Created at
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Updated at
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