Marvin  07191213522D          

 11 11  0  0  0  0            999 V2000
   11.2040   -7.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -7.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749   -7.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -7.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -6.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459   -5.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459   -4.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749   -5.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749   -4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -6.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   -5.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:65083

> <NAME>
4-deoxypyridoxine

> <DEFINITION>
A pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5.

> <STAR>
3

> <SYNONYM>
4-deoxypyridoxol; 4-Deoxypyridoxal

> <IUPAC_NAME>
5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol

> <FORMULA>
C8H11NO2

> <MASS>
153.17840

> <MONOISOTOPIC_MASS>
153.07898

> <CHARGE>
0

> <SMILES>
Cc1ncc(CO)c(C)c1O

> <INCHI>
InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3

> <INCHIKEY>
KKOWAYISKWGDBG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
61-67-6

> <REAXYS_REGISTRY_NUMBER>
128029

> <CHEMIDPLUS>
61-67-6

> <METACYC_ACCESSION>
CPD0-1605

> <WIKIPEDIA_ACCESSION>
4-Deoxypyridoxine

> <PUBMED_CITATION>
17439666

$$$$