Structure Database (LMSD)

Common Name
16(17)-EpDPE
Systematic Name
(+/-)-16(17)-epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid
Synonyms
LM ID
LMFA04000037
Formula
C22H32O3
Exact Mass
Calculate m/z
344.235145
Sum Composition
FA 22:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
BCTXZWCPBLWCRV-ZYADFMMDSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/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/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O

Other Databases

HMDB ID
HMDB0013621
CHEBI ID
72855
PubChem CID
14392758

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 387.33
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.33
Molar Refractivity 105.63

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Updated at
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