Structure Database (LMSD)

O HO O O
Common Name
R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
Systematic Name
3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid
Synonyms
LM ID
LMFA07011009
Formula
C10H18O4
Exact Mass
Calculate m/z
202.12051
Sum Composition
WE 10:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
SOJFCTIYHPWXGZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13)
SMILES (Click to copy)
O=C(C(C(C)C)OC(CC(C)C)=O)O

References

Other Databases

HMDB ID
HMDB0031510
CHEBI ID
169617
PubChem CID
22922043

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 211.44
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.97
Molar Refractivity 52.32

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Created at
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Updated at
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