Structure Database (LMSD)

OH O O OH HO O
Common Name
4-hydroxy-2-oxo-Heptanedioic acid
Systematic Name
4-hydroxy-2-oxo-Heptanedioic acid
Synonyms
LM ID
LMFA01170052
Formula
C7H10O6
Exact Mass
Calculate m/z
190.04774
Sum Composition
FA 7:2;O4
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]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HNOAJOYERZTSNK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)
SMILES (Click to copy)
C(C(=O)CC(O)CCC(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
4905
KEGG ID
C05601
CHEBI ID
73089
PubChem CID
553

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 174.48
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP -0.46
Molar Refractivity 40.65

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Created at
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Updated at
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