Structure Database (LMSD)

Common Name
4-fumarylacetoacetic acid
Systematic Name
4,6-dioxo-2E-octenedioic acid
Synonyms
  • 4-Fumarylacetoacetic acid
  • Fumarylacetoacetone
LM ID
LMFA01170066
Status
Active
Exact Mass
Calculate m/z
200.03209
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GACSIVHAIFQKTC-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
SMILES (Click to copy)
C(=O)(O)/C=C/C(=O)CC(=O)CC(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 186.50
Topological Polar Surface Area 108.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP -0.37
Molar Refractivity 43.66

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Created at
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Updated at
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