Structure database (LMSD)

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LM IDLMFA01030999
Common Namebut-1-ene-1,2,4-tricarboxylic acid
Systematic Name(1Z)-but-1-ene-1,2,4-tricarboxylic acid
Synonyms-
Exact Mass
188.0321 (neutral)    Calculate m/z:
FormulaC7H8O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 7:3;O4
PubChem CID5280640
KEGG IDC04002
HMDB IDHMDB0060320
CHEBI ID17516
InChIKeyBJYPZFUWWJSAKC-ARJAWSKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
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SMILES
C(/C(=O)O)(=C/C(O)=O)\CCC(O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
171.84Topological Polar
Surface Area
111.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP-0.05Molar
Refractivity
40.22