Structure Database (LMSD)

Common Name
2,4-dihydroxy-2-heptenedioc acid
Systematic Name
2,4-dihydroxy-2-heptenedioc acid
Synonyms
  • 2,4-Dihydroxyhept-2-enedioc acid
LM ID
LMFA01170062
Status
Active
Exact Mass
Calculate m/z
190.04774
Formula
C7H10O6
Abbrev
FA 7:2;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
APNIDHDQYISZAE-HYXAFXHYSA-N
InChi (Click to copy)
InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/b5-3-
SMILES (Click to copy)
C(=C(/O)\C(=O)O)/C(O)CCC(=O)O

References

Other Databases

KEGG ID
C06201
CHEBI ID
915
PubChem CID
5280910

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 174.48
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 0.02
Molar Refractivity 41.74

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Created at
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Updated at
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