-OEChem-11021115572D

  9  8  0     0  0  0  0  0  0999 V2000
   18.9380  -16.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5860  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000  -16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3661  -16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0082  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1520  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2339  -16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4538  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6620  -16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4704

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01545

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant of enzyme EC: 1.1.1.73

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Caprylaldehyde
1-Octaldehyde
1-Octanal
1-Octylaldehyde
124-13-0
C01545

> <PUBCHEM_GENERIC_REGISTRY_NAME>
124-13-0

> <PUBCHEM_XREF_EXT_ID>
C01545

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd:C01545

> <PUBCHEM_CID_ASSOCIATIONS>
454  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$