Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170083
Common Name2-isopropyl-malic acid
Systematic Name(2S)-2-isopropyl-2-hydroxy-butanedioic acid
Synonyms-
Exact Mass
176.0685 (neutral)    Calculate m/z:
FormulaC7H12O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
PubChem Compound ID (CID)5280523
HMDB IDHMDB00402
InChIKeyBITYXLXUCSKTJS-ZETCQYMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t
7-/m0/s1
SMILESCC(C)[C@@](O)(CC(O)=O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
168.33Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP0.22Molar
Refractivity
40.19    
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