Structure Database (LMSD)

Common Name
6,7-dihydroxy-4-oxo-2-heptenoic acid
Systematic Name
6,7-dihydroxy-4-oxo-2-heptenoic acid
Synonyms
  • 2-Heptenoic acid, 6,7-dihydroxy-4-oxo-
LM ID
LMFA01050242
Formula
C7H10O5
Exact Mass
Calculate m/z
174.052825
Sum Composition
FA 7:2;O3
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]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
HBKNKDDAXCBQRH-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/b2-1+
SMILES (Click to copy)
C(/C=C/C(=O)CC(O)CO)(=O)O

References

Other Databases

LIPIDAT ID
3063
CHEBI ID
180161
PubChem CID
5312796

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 165.69
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP -0.49
Molar Refractivity 40.49

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Created at
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Updated at
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