LIPID MAPS

Structure Database (LMSD)

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Common Name

9Z,15Z-13-OH-12-oxo-ODE

Systematic Name

13-hydroxy-12-oxo-9Z,15Z-octadecadienoic acid

Synonyms

LM ID

LMFA02000463

Formula

C₁₈H₃₀O₄

Exact Mass

Calculate m/z

310.214411

Sum Composition

FA 18:3;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Arabidopsis thaliana (#3702)

Magnoliopsida (#3398)

No citation found

String Representations

InChiKey (Click to copy)

CXXMQDYRBRVCTH-OOHFSOINSA-N

InChi (Click to copy)

InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-

SMILES (Click to copy)

C(CCCCCCC/C=C\CC(=O)C(O)C/C=C\CC)(=O)O

Other Databases

PubChem CID

59931981

Calculated Physicochemical Properties

Heavy Atoms 22

Rings

Aromatic Rings

Rotatable Bonds 14

Van der Waals Molecular Volume 344.56

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.32

Molar Refractivity 89.29

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Created at

6th Jan 2025

Updated at