Marvin  03220716192D          

 10  9  0  0  0  0            999 V2000
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <ID>
CHEBI:44630

> <NAME>
octane-1,8-diol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34901; CHEBI:44627

> <SYNONYM>
Octane-1,8-diol; OCTANE-1,8-DIOL; Octan-1,8-diol; octamethylene glycol; 1,8-Octanediol

> <IUPAC_NAME>
octane-1,8-diol

> <FORMULA>
C8H18O2

> <MASS>
146.22732

> <MONOISOTOPIC_MASS>
146.13068

> <CHARGE>
0

> <SMILES>
OCCCCCCCCO

> <INCHI>
InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

> <INCHIKEY>
OEIJHBUUFURJLI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1633499

> <CAS_REGISTRY_NUMBER>
629-41-4

> <GMELIN_REGISTRY_NUMBER>
1524772

> <CHEMIDPLUS>
629-41-4

> <KEGG_COMPOUND_ACCESSION>
C14218

> <NIST_CHEMISTRY_WEBBOOK>
629-41-4

> <PDBECHEM_ACCESSION>
ODI

$$$$