Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010698
Common Name(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Systematic Name(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Synonyms-
Exact Mass
188.0321 (neutral)    Calculate m/z:
FormulaC7H8O6
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax diesters [FA0702]
PubChem Compound ID (CID)5281931
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID15663
InChIKeyBRYKYSQCLNCYQW-DUXPYHPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2
+
SMILESCOC(=O)/C(/CC(O)=O)=C/C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
171.84Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP-0.35Molar
Refractivity
39.99    
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