Structure Database (LMSD)

Common Name
8S-HETrE
Systematic Name
8S-hydroxy-9E,11Z,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050011
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;O
Status
Active
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Main

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]

String Representations

InChiKey (Click to copy)
SKIQVURLERJJCK-RDCCVJQZSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
SMILES (Click to copy)
C(/C=C/[C@@H](O)CCCCCCC(O)=O)=C/C/C=C\CCCCC

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

Other Databases

CHEBI ID
140473
LIPIDBANK ID
DFA8143
PubChem CID
5283148
Cayman ID
36360

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
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