Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170002
Common NameTraumatic acid (W)
Systematic Name2E-dodecenedioic acid
Synonymstrans-2-dodecenedioic acid; trans-Traumatic acid
Exact Mass
228.1362 (neutral)    Calculate m/z:
FormulaC12H20O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDBANK IDDFA8160
PubChem CID5283028
KEGG IDC16308
HMDB IDHMDB0000933
PlantFA ID10243
CAYMAN ID88820
InChIKeyMAZWDMBCPDUFDJ-VQHVLOKHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13
,14)(H,15,16)/b9-7+
SMILESC(CC(=O)O)CCCCCC/C=C/C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
243.40Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.83Molar
Refractivity
61.35