Structure Database (LMSD)

Common Name
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
Systematic Name
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosa-(6,8,10,14)-tetraenoate
Synonyms
  • (5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoic acid ethyl ester
LM ID
LMFA03000017
Status
Active
Exact Mass
Calculate m/z
448.28249
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)
CFOKTLVIDOPRCS-IJLSXUSBSA-N
InChi (Click to copy)
InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25+/m1/s1
SMILES (Click to copy)
C(CCC[C@@H](OC(C)=O)/C=C/C=C/C=C/[C@H](OC(C)=O)C/C=C\CCCCC)(=O)OCC

References

Reference
Eicosanoids from the tropical red alga Murrayella periclados. Matthew W. Bernart and William H. Gerwick. Phytochemistry, Volume 36, Issue 5, 1994. pp. 1233 1240.

https://www.sciencedirect.com/science/article/pii/S0031942200896430

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Murrayella periclados (#110473)
Florideophyceae (#2806)
Eicosanoids from the tropical red alga Murrayella periclados.,
Phytochemistry, 1994

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 492.62
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 6.64
Molar Refractivity 128.43

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Updated at
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