Structure Database (LMSD)

Common Name
Isohydrosorbic acid
Systematic Name
2E-hexenoic acid
Synonyms
  • beta-propyl acrylic acid
  • C6:1n-4
LM ID
LMFA01030008
Status
Active
Exact Mass
Calculate m/z
114.06808
Formula
Abbrev



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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NIONDZDPPYHYKY-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
SMILES (Click to copy)
C(C)C/C=C/C(=O)O

References

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0047
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 124.66
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.43
Molar Refractivity 31.68

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022