Structure Database (LMSD)

Common Name
12R-HETrE
Systematic Name
12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050012
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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
Bos taurus (#9913)
Mammalia (#40674)
12(R)-hydroxyeicosatrienoic acid: a vasodilator cytochrome P-450-dependent arachidonate metabolite from the bovine corneal epithelium.,
J Biol Chem, 1988
Pubmed ID: 3141417

String Representations

InChiKey (Click to copy)
RFAKHEWADWLSJX-ZIQRGBBDSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m0/s1
SMILES (Click to copy)
C(/CC[C@@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O

Other Databases

HMDB ID
HMDB0062290
CHEBI ID
184584
LIPIDBANK ID
XPR6122
PubChem CID
5283149

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 370.37
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.70
Molar Refractivity 98.04

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Created at
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Updated at
21st Jun 2024