LIPID MAPS

Structure Database (LMSD)

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Common Name

13R-HPODE

Systematic Name

13R-hydroperoxy-9Z,11E-octadecadienoic acid

Synonyms

LM ID

LMFA02000329

Formula

C₁₈H₃₂O₄

Exact Mass

Calculate m/z

312.23006

Sum Composition

FA 18:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Gaeumannomyces graminis (#29850)

Sordariomycetes (#147550)

Biosynthesis of oxylipins in non-mammals.,
Prog Lipid Res, 2009

Pubmed ID: 19268690

String Representations

InChiKey (Click to copy)

JDSRHVWSAMTSSN-PIHGWCCBSA-N

InChi (Click to copy)

InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m1/s1

SMILES (Click to copy)

C(CCCCCCC/C=C\C=C\[C@H](OO)CCCCC)(=O)O

Other Databases

CHEBI ID

39573

PubChem CID

5287424

PDB ID

13R

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 0

Aromatic Rings 0

Rotatable Bonds 15

Van der Waals Molecular Volume 347.20

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.81

Molar Refractivity 90.25

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