Marvin  12040611422D          

 22 23  0  0  1  0            999 V2000
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
 16  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:16267

> <NAME>
(R)-4-hydroxymandelonitrile beta-D-glucoside

> <DEFINITION>
A β-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9418; CHEBI:15207; CHEBI:26862

> <SYNONYM>
taxiphyllin; Taxiphyllin; (R)-p-hydroxymandelonitrile-D-glucopyranoside; (R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile; (R)-4-Hydroxymandelonitrile beta-D-glucoside

> <IUPAC_NAME>
(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile

> <FORMULA>
C14H17NO7

> <MASS>
311.28732

> <MONOISOTOPIC_MASS>
311.10050

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1

> <INCHIKEY>
NVLTYOJHPBMILU-GMDXDWKASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
92612

> <CAS_REGISTRY_NUMBER>
21401-21-8

> <REAXYS_REGISTRY_NUMBER>
92612

> <CHEMIDPLUS>
21401-21-8

> <KEGG_COMPOUND_ACCESSION>
C01855

> <PUBMED_CITATION>
10380623; 1194256; 12711800; 16989538; 17340339; 7012151; 7458352

$$$$