Structure Database (LMSD)

Common Name
Isocrotonic acid
Systematic Name
2Z-butenoic acid
Synonyms
  • cis-2-butenoic acid
  • C4:1n-2
LM ID
LMFA01030194
Formula
C4H6O2
Exact Mass
Calculate m/z
86.03678
Sum Composition
FA 4:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
LDHQCZJRKDOVOX-IHWYPQMZSA-N
InChi (Click to copy)
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-
SMILES (Click to copy)
C(=C/C)/C(=O)O

Other Databases

Wikipedia
Isocrotonic acid
HMDB ID
HMDB0034439
CHEBI ID
36253
LIPIDBANK ID
DFA0041
PubChem CID
643792

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 90.06
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.65
Molar Refractivity 22.45

Admin

Created at
-
Updated at
25th Apr 2022