ChEBI


 23 24  0  0  0  0  0  0  0  0  1 V2000
   14.4376  -18.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4376  -17.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6095  -19.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6095  -16.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7813  -18.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7813  -17.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658  -19.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658  -16.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6095  -15.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9532  -16.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9532  -19.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251  -18.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0939  -18.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783  -20.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783  -19.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502  -21.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502  -18.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221  -20.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221  -19.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065  -21.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065  -18.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502  -17.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783  -16.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <ID>
CHEBI:17382

> <NAME>
5'-O-beta-D-glucosylpyridoxine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12054; CHEBI:20490; CHEBI:1968

> <SYNONYM>
pyridoxine-5'-beta-D-glucoside; pyridoxine beta-glucoside; beta-D-glucopyranoside pyridoxol; 5'-pyridoxine glucoside; 5'-O-beta-D-glucosylpyridoxine; 5'-O-beta-D-Glucosylpyridoxine; 5'-O-(glucopyranosyl)pyridoxine; 5'-O-(beta-D-glucopyranosyl)pyridoxine

> <IUPAC_NAME>
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside

> <FORMULA>
C14H21NO8

> <MASS>
331.31848

> <MONOISOTOPIC_MASS>
331.12672

> <CHARGE>
0

> <SMILES>
Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O

> <INCHI>
InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1

> <INCHIKEY>
MDLTWTOQCHCLSZ-RGCYKPLRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1499713

> <CAS_REGISTRY_NUMBER>
26545-80-2

> <CHEMIDPLUS>
26545-80-2

> <KEGG_COMPOUND_ACCESSION>
C03996

> <AGRICOLA_CITATION>
ADL87012489

> <PUBMED_CITATION>
12023280; 12221231; 12730423; 15051835; 1552357; 7722696; 8229303

$$$$