Structure Database (LMSD)

Common Name
3-propylmalic acid
Systematic Name
2-hydroxy-3-propylbutanedioic acid
Synonyms
  • 3-propylmalic acid
LM ID
LMFA01170064
Formula
C7H12O5
Exact Mass
Calculate m/z
176.068475
Sum Composition
FA 7:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
LOLHYFQEDPGSHZ-UHFFFAOYSA-N
InChi (Click to copy)
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)
SMILES (Click to copy)
C(=O)(O)C(O)C(CCC)C(=O)O

Other Databases

KEGG ID
C02123
CHEBI ID
30850
PubChem CID
4632710

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 168.33
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 0.22
Molar Refractivity 40.19

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Created at
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Updated at
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