Structure Database (LMSD)

Common Name
16,17S-DHA-epoxide
Systematic Name
16,17S-epoxy-4Z,7Z,10Z,12E,14E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000052
Status
Active
Exact Mass
Calculate m/z
342.219495
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)
XLYRHVKBJYDBOS-JTFGAIIUSA-N
InChi (Click to copy)
InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Synthesis of the 16S,17S-Epoxyprotectin Intermediate in the Biosynthesis of Protectins by Human Macrophages.,
J Nat Prod, 2015
Pubmed ID: 26580578

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 384.69
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.11
Molar Refractivity 105.54

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Created at
-
Updated at
8th Apr 2022