ChEBI


 20 21  0  0  1  0  0  0  0  0  1 V2000
   11.2095   -6.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -6.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -6.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6406   -6.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716   -6.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -7.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -7.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6406   -7.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716   -7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544   -6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -8.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0682   -6.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578   -5.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578   -7.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544   -7.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -6.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0682   -7.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0750   -4.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  7 11  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <ID>
CHEBI:17814

> <NAME>
salicin

> <DEFINITION>
An aryl β-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a β-D-glucosyl residue.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9002; CHEBI:15058; CHEBI:26591

> <SYNONYM>
saligenin beta-D-glucopyranoside; salicyl alcohol glucoside; Salicoside; salicin; Salicin; o-(hydroxymethyl)phenyl beta-D-glucopyranoside; D-(-)-salicin; 2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside; 2-(hydroxymethyl)phenyl-beta-D-glucopyranoside; 2(hydroxymethyl)phenyl-beta-D-glucopyranoside

> <IUPAC_NAME>
2-(hydroxymethyl)phenyl beta-D-glucopyranoside

> <FORMULA>
C13H18O7

> <MASS>
286.27780

> <MONOISOTOPIC_MASS>
286.10525

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

> <INCHIKEY>
NGFMICBWJRZIBI-UJPOAAIJSA-N

> <CAS_REGISTRY_NUMBER>
138-52-3

> <REAXYS_REGISTRY_NUMBER>
89593

> <CHEMIDPLUS>
138-52-3

> <KEGG_COMPOUND_ACCESSION>
C01451

> <KNAPSACK_ACCESSION>
C00002672

> <LINCS_ACCESSION>
LSM-3442

> <NIST_CHEMISTRY_WEBBOOK>
138-52-3

> <WIKIPEDIA_ACCESSION>
Salicin

> <PUBMED_CITATION>
12221594; 20883292; 21226125; 21449910

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