Marvin  11210615332D          

  7  6  0  0  0  0            999 V2000
   -3.0000    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <ID>
CHEBI:37127

> <NAME>
3-methylbut-2-enoic acid

> <DEFINITION>
A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.

> <STAR>
3

> <SYNONYM>
Senecioic acid; SENECIC ACID; beta-Methylcrotonic acid; beta,beta-Dimethylacrylic acid; beta,beta-Dimethacrylic acid; 3-Methylcrotonic acid; 3-Methyl-2-butenoic acid; 3,3-Dimethylacrylic acid

> <IUPAC_NAME>
3-methylbut-2-enoic acid

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
CC(C)=CC(O)=O

> <INCHI>
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

> <INCHIKEY>
YYPNJNDODFVZLE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1720305

> <CAS_REGISTRY_NUMBER>
541-47-9

> <REAXYS_REGISTRY_NUMBER>
1720305

> <CHEMIDPLUS>
541-47-9

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020097

> <NIST_CHEMISTRY_WEBBOOK>
541-47-9

> <AGRICOLA_CITATION>
IND44433137

> <PUBMED_CITATION>
17200891; 5370660

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