Marvin  03140811172D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0825    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -2.1434    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  8  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   9   1
M  END
> <ID>
CHEBI:1774

> <NAME>
(E)-4-(trimethylammonio)but-2-enoic acid

> <DEFINITION>
A 4-(trimethylammonio)but-2-enoic acid with a (E)-configuration at the double bond.

> <STAR>
3

> <SYNONYM>
4-(Trimethylammonio)but-2-enoate

> <IUPAC_NAME>
(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium

> <FORMULA>
C7H14NO2

> <MASS>
144.19160

> <MONOISOTOPIC_MASS>
144.10191

> <CHARGE>
1

> <SMILES>
C[N+](C)(C)C\C=C\C(O)=O

> <INCHI>
InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+

> <INCHIKEY>
GUYHPGUANSLONG-SNAWJCMRSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
1764693

> <REAXYS_REGISTRY_NUMBER>
1764693

> <KEGG_COMPOUND_ACCESSION>
C04114

$$$$