Structure Database (LMSD)

Common Name
Angelic acid
Systematic Name
2-methyl-2Z-butenoic acid
Synonyms
  • alpha-methyl isocrotonic acid
LM ID
LMFA01020029
Formula
C5H8O2
Exact Mass
Calculate m/z
100.05243
Sum Composition
FA 5:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Angelica archangelica (#40949)
Magnoliopsida (#3398)
Ueber eine eigenthümliche flüchtige Säure aus der Angelicawurzel: Eine briefliche Mittheilung,
Justus Liebigs Ann. Chem, 1842

String Representations

InChiKey (Click to copy)
UIERETOOQGIECD-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
SMILES (Click to copy)
C(/C)(=C\C)\C(=O)O

Other Databases

Wikipedia
Angelic acid
HMDB ID
HMDB0029608
CHEBI ID
36431
LIPIDBANK ID
DFA0254
PubChem CID
643915
PDB ID
MB8

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 107.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.04
Molar Refractivity 27.07

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Updated at
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