Structure database (LMSD)

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LM IDLMFA01170064
Common Name3-propylmalic acid
Systematic Name2-hydroxy-3-propylbutanedioic acid
Synonyms3-propylmalic acid
Exact Mass
176.0685 (neutral)    Calculate m/z:
FormulaC7H12O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102], Hydroxy fatty acids[FA0105]
AbbrevFA 7:1;O3
PubChem CID4632710
KEGG IDC02123
CHEBI ID30850
InChIKeyLOLHYFQEDPGSHZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
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SMILES
C(=O)(O)C(O)C(CCC)C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
168.33Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP0.22Molar
Refractivity
40.19