LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

12-hydroxy-9Z,11E-dodecadienoic acid

Synonyms

LM ID

LMFA01050611

Formula

C₁₂H₂₀O₃

Exact Mass

Calculate m/z

212.141245

Sum Composition

FA 12:2;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Psidium guajava (#120290)

Magnoliopsida (#3398)

The "heterolytic hydroperoxide lyase" is an isomerase producing a short-lived fatty acid hemiacetal.,
Biochim Biophys Acta, 2004

Pubmed ID: 14984738

String Representations

InChiKey (Click to copy)

BSGHGJDQZKSNAB-CXHWBCNXSA-N

InChi (Click to copy)

InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,9,11,13H,1-4,6,8,10H2,(H,14,15)/b7-5-,11-9-

SMILES (Click to copy)

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

Calculated Physicochemical Properties

Heavy Atoms 15

Rings 0

Aromatic Rings 0

Rotatable Bonds 9

Van der Waals Molecular Volume 234.61

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 3.43

Molar Refractivity 60.86

Admin

Created at

2nd Jan 2025

Updated at