Structure database (LMSD)

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LM IDLMFA01170114
Common NameMaleylacetoacetic acid
Systematic Name4,6-dioxo-2Z-octenedioic acid
Synonyms-
Exact Mass
200.0321 (neutral)    Calculate m/z:
FormulaC8H8O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
AbbrevFA 8:4;O4
PubChem CID5280393
KEGG IDC01036
HMDB IDHMDB0001268
CHEBI ID47904
InChIKeyGACSIVHAIFQKTC-UPHRSURJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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-
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SMILES
C(=O)(O)/C=C\C(=O)CC(=O)CC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
186.50Topological Polar
Surface Area
108.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP-0.37Molar
Refractivity
43.66