Structure Database (LMSD)

Common Name
9Z-traumatiin
Systematic Name
12-oxo-9Z-dodecenoic acid
Synonyms
LM ID
LMFA01060167
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

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

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)
KIHXTOVLSZRTHJ-ALCCZGGFSA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC=O)(=O)O

Other Databases

KEGG ID
C16311
CHEBI ID
19143
PubChem CID
9548789
Cayman ID
37713

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 234.61
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.95
Molar Refractivity 59.78

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Created at
-
Updated at
2nd Jan 2025