-OEChem-03101014052D

 13 12  0     0  0  0  0  0  0999 V2000
   24.6372  -17.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8549  -18.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8562  -18.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9363  -17.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2815  -13.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3449  -16.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5011  -16.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0791  -16.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2152  -17.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2152  -14.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3647  -17.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6372  -14.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720  -14.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
3707

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00417

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 585-84-2
ChEBI: 32805
KNApSAcK: C00001177
3DMET: B00107
Is a reactant or product of enzyme EC 4.1.1.6
Is a reactant or product of enzyme EC 4.2.1.3
Is a reactant or product of enzyme EC 4.2.1.4
Is a reactant or product of enzyme EC 5.3.3.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
585-84-2
C00417
cis-Aconitate
cis-Aconitic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
585-84-2

> <PUBCHEM_XREF_EXT_ID>
C00417

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00417

> <PUBCHEM_CID_ASSOCIATIONS>
643757  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$