Structure database (LMSD)

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LM IDLMFA01020029
Common NameAngelic acid (W)
Systematic Name2-methyl-2Z-butenoic acid
Synonymsα-methyl isocrotonic acid
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDBANK IDDFA0254
PubChem CID643915
HMDB IDHMDB0029608
CHEBI ID36431
InChIKeyUIERETOOQGIECD-ARJAWSKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
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SMILES
C(/C)(=C\C)\C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.04Molar
Refractivity
27.07