Marvin  08300612162D          

  8  7  0  0  0  0            999 V2000
    0.0000   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:9592

> <NAME>
tiglic acid

> <DEFINITION>
A 2-methylbut-2-enoic acid having its double bond in trans-configuration.

> <STAR>
3

> <SYNONYM>
trans-alpha,beta-dimethylacrylic acid; trans-2-methylcrotonic acid; trans-2-methyl-2-butenoic acid; trans-2,3-dimethylacrylic acid; Tiglinsaeure; Tiglic acid; methyl methacrylic acid; (E)-2-methylcrotonic acid; (E)-2-methylbut-2-enoic acid; (E)-2,3-dimethylacrylic acid; (E)-2,3-Dimethylacrylic acid

> <IUPAC_NAME>
(2E)-2-methylbut-2-enoic acid

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
[H]\C(C)=C(\C)C(O)=O

> <INCHI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

> <INCHIKEY>
UIERETOOQGIECD-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
80-59-1

> <GMELIN_REGISTRY_NUMBER>
278139

> <REAXYS_REGISTRY_NUMBER>
1236500

> <CHEMIDPLUS>
80-59-1

> <KEGG_COMPOUND_ACCESSION>
C08279

> <KNAPSACK_ACCESSION>
C00001207

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020030

> <METACYC_ACCESSION>
CPD-7077

> <NIST_CHEMISTRY_WEBBOOK>
80-59-1

> <WIKIPEDIA_ACCESSION>
Tiglic_acid

> <PUBMED_CITATION>
1368419; 17404818; 6045963; 9664709

$$$$