-OEChem-03261012002D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.6172    1.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
10477

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C08279

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 80-59-1
ChEBI: 9592
LipidBank: DFA0255
KNApSAcK: C00001207

> <PUBCHEM_SUBSTANCE_SYNONYM>
(E)-2,3-Dimethylacrylic acid
80-59-1
C08279
Tiglic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
80-59-1

> <PUBCHEM_XREF_EXT_ID>
C08279

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C08279

> <PUBCHEM_CID_ASSOCIATIONS>
125468  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$