LIPID MAPS

Structure Database (LMSD)

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Common Name

9-hydroxy-traumatin

Systematic Name

9-hydroxy-12-oxo-10E-dodecenoic acid

Synonyms

LM ID

LMFA01050566

Formula

C₁₂H₂₀O₄

Exact Mass

Calculate m/z

228.13616

Sum Composition

FA 12:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Glycine max (#3847)

Magnoliopsida (#3398)

9-Hydroxy-traumatin, a new metabolite of the lipoxygenase pathway.,
Lipids, 1998

Pubmed ID: 9727603

String Representations

InChiKey (Click to copy)

ADPDWAFVBDMZSV-SOFGYWHQSA-N

InChi (Click to copy)

InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h6,8,10-11,14H,1-5,7,9H2,(H,15,16)/b8-6+

SMILES (Click to copy)

C(CCCCCCCC(O)/C=C/C([H])=O)(=O)O

Other Databases

PubChem CID

21080048

Calculated Physicochemical Properties

Heavy Atoms 16

Rings 0

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 243.40

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 2.20

Molar Refractivity 61.68

Admin

Created at

1st Jun 2020

Updated at