Structure Database (LMSD)

Common Name
(+/-)-16-HDoHE
Systematic Name
(+/-)-16-hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000031
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
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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)
CSXQXWHAGLIFIH-VUARBJEWSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O

Other Databases

CHEBI ID
72613
PubChem CID
11595378
Cayman ID
33600

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 397.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.81
Molar Refractivity 106.99

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Updated at
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