Structure Database (LMSD)

Common Name
2-hydroxy-7-methyl-Octanedioic acid
Systematic Name
2-hydroxy-7-methyl-Octanedioic acid
Synonyms
  • Octanedioic acid, 2-hydroxy-, 7-methyl-
LM ID
LMFA01170136
Formula
C9H16O5
Exact Mass
Calculate m/z
204.099775
Sum Composition
FA 9:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
KQONDWAKSAUKLO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
SMILES (Click to copy)
C(O)(=O)C(O)CCCCC(C)C(O)=O

References

Other Databases

CHEBI ID
188376
PubChem CID
131839802
PlantFA ID
10763

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 202.93
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 1
Molar Refractivity 49.42

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Created at
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Updated at
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