Structure Database (LMSD)

OH O O
Common Name
5-aceto valeric acid
Systematic Name
6-oxo-heptanoic acid
Synonyms
LM ID
LMFA01060015
Formula
C7H12O3
Exact Mass
Calculate m/z
144.078645
Sum Composition
FA 7:1;O
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
IZOQMUVIDMLRDC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(C(=O)C)CCCC(=O)O

References

Other Databases

CHEBI ID
179403
LIPIDBANK ID
DFA0399
PubChem CID
98810

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.22
Molar Refractivity 36.78

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Created at
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Updated at
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