Structure Database (LMSD)

Common Name
13S-HOTrE
Systematic Name
13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid
Synonyms
  • 13-HoTrE
LM ID
LMFA02000051
Formula
Exact Mass
Calculate m/z
294.219495
Sum Composition
Status
Curated


Classification

Biological Context

13(S)-HOTrE is the 15-lipoxygenase (15-LO) product of linolenic acid. It has been detected in cell membranes and as the cholesteryl ester associated with the lesions of atherosclerosis, and in the biomembranes of soybeans exposed to 15-LO.1,2

This information has been provided by Cayman Chemical

References

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)
KLLGGGQNRTVBSU-FQSPHKRJSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.92
Molar Refractivity 88.80

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Updated at
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