ChEBI
  Marvin  12110615162D          

 25 27  0  0  1  0            999 V2000
   17.5602  -12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5626  -13.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2753  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2765  -13.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9892  -12.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7042  -12.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7054  -13.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199  -13.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9915  -13.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8464  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1319  -12.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1319  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8475  -13.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331  -13.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186  -14.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4186  -15.0086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1331  -15.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9897  -15.0086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7041  -15.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7041  -16.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9897  -14.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2752  -15.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041  -13.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2752  -13.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607  -14.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  4  2  1  0  0  0  0
  2 13  2  0  0  0  0
 13 10  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 22  1  6  0  0  0
 19 20  1  1  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:16065

> <NAME>
scopolin

> <DEFINITION>
A member of the class of  coumarins that is scopoletin attached to a ?-D-glucopyranosyl residue at position 7 via a glycosidic linkage.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15068; CHEBI:9058; CHEBI:26612

> <SYNONYM>
scopolin; Scopolin; 7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one

> <IUPAC_NAME>
6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside

> <FORMULA>
C16H18O9

> <MASS>
354.30872

> <MONOISOTOPIC_MASS>
354.09508

> <CHARGE>
0

> <SMILES>
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

> <INCHIKEY>
SGTCGCCQZOUMJJ-YMILTQATSA-N

> <CAS_REGISTRY_NUMBER>
531-44-2

> <REAXYS_REGISTRY_NUMBER>
50851

> <CHEMIDPLUS>
531-44-2

> <KEGG_COMPOUND_ACCESSION>
C01527

> <KNAPSACK_ACCESSION>
C00002500

> <METACYC_ACCESSION>
SCOPOLIN

> <WIKIPEDIA_ACCESSION>
Scopolin

> <PUBMED_CITATION>
22032697

$$$$