Structure Database (LMSD)

Common Name
12R-HETrE
Systematic Name
12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03050012
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)
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

References

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
XPR6122
PubChem CID

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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