Structure Database (LMSD)

Common Name
9-hydroxy-traumatin
Systematic Name
9-hydroxy-12-oxo-10E-dodecenoic acid
Synonyms
LM ID
LMFA01050566
Formula
Exact Mass
Calculate m/z
228.13616
Sum Composition
Status
Active

Main

Classification

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

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

Other Databases

PubChem CID

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
1st Jun 2020