Structure Database (LMSD)

Common Name
8S-HETrE
Systematic Name
8S-hydroxy-9E,11Z,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050011
Status
Active
Exact Mass
Calculate m/z
322.250795
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
LIPIDBANK ID
PubChem CID
Cayman ID

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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