Structure Database (LMSD)

OH O HO O O
Common Name
3-oxo-adipic acid
Systematic Name
3-oxo-hexanedioic acid
Synonyms
LM ID
LMFA01170096
Formula
C6H8O5
Exact Mass
Calculate m/z
160.037175
Sum Composition
FA 6:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
RTGHRDFWYQHVFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(=O)(O)CC(=O)CCC(=O)O

References

Other Databases

KEGG ID
C00846
HMDB ID
HMDB0000398
CHEBI ID
37440
PubChem CID
93

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 148.39
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP -0.11
Molar Refractivity 34.13

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Created at
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Updated at
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