Structure Database (LMSD)

Common Name
2,3-dimethyl-3-hydroxy-glutaric acid
Systematic Name
2,3-dimethyl-3-hydroxy-pentanedioic acid
Synonyms
LM ID
LMFA01170081
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)
CCFYMOIEFAALDH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O5/c1-4(6(10)11)7(2,12)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(=O)(O)C(C)C(C)(O)CC(=O)O

Other Databases

HMDB ID
HMDB0002025
CHEBI ID
173814
PubChem CID
21252268

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
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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