Structure Database (LMSD)

Common Name
(+/-)11,12-DiHETrE
Systematic Name
11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050008
Formula
C20H34O4
Exact Mass
Calculate m/z
338.24571
Sum Composition
FA 20:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View ion mobility data

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
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)
LRPPQRCHCPFBPE-KROJNAHFSA-N
InChi (Click to copy)
InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-
SMILES (Click to copy)
C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC

Other Databases

KEGG ID
C14774
HMDB ID
HMDB0002314
CHEBI ID
63969
LIPIDBANK ID
DFA8108
PubChem CID
5283146
SwissLipids ID
SLM:000501365

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 379.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.96
Molar Refractivity 99.94

Admin

Created at
-
Updated at
-