LIPID MAPS

Structure Database (LMSD)

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Common Name

9R-HpODE

Systematic Name

9R-hydroperoxy-10E,12Z-octadecadienoic acid

Synonyms

9-HpODE

LM ID

LMFA02000402

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

Aspergillus terreus (#33178)

Eurotiomycetes (#147545)

Linoleate 9R-dioxygenase and allene oxide synthase activities of Aspergillus terreus.,
Arch Biochem Biophys, 2010

Pubmed ID: 20043865

String Representations

InChiKey (Click to copy)

JGUNZIWGNMQSBM-WXUVIADPSA-N

InChi (Click to copy)

InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m0/s1

SMILES (Click to copy)

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

Other Databases

CHEBI ID

63331

PubChem CID

13291627

Calculated Physicochemical Properties

Heavy Atoms 22

Rings

Aromatic Rings

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

Admin

Created at

19th Jan 2023

Updated at