Marvin  12051215582D          

 31 34  0  0  0  0            999 V2000
   -1.9729   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -3.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -3.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -4.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -3.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6812   -0.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7130   -1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.4682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1074   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.3563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0455    0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    0.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9231    0.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8 15  2  0  0  0  0
  7 10  1  0  0  0  0
  4 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3 17  1  0  0  0  0
  9  8  1  0  0  0  0
 14 18  1  0  0  0  0
  8  5  1  0  0  0  0
 12 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  2  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
  3  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 21 16  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <ID>
CHEBI:65478

> <NAME>
swertianolin

> <DEFINITION>
A xanthone that is bellidifolin in which a β-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9372

> <SYNONYM>
Bellidifolin-8-O-glucoside; 5,8-Dihydroxy-3-methoxyxanthone-1-O-glucoside

> <IUPAC_NAME>
4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside

> <FORMULA>
C20H20O11

> <MASS>
436.36620

> <MONOISOTOPIC_MASS>
436.10056

> <CHARGE>
0

> <SMILES>
COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O

> <INCHI>
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1

> <INCHIKEY>
XMVBNLMKPMPWAX-DIKOWXHZSA-N

> <CAS_REGISTRY_NUMBER>
23445-00-3

> <REAXYS_REGISTRY_NUMBER>
1695120

> <CHEMIDPLUS>
23445-00-3

> <KEGG_COMPOUND_ACCESSION>
C10093

> <KNAPSACK_ACCESSION>
C00002975

> <CHINESE_ABSTRACTS_CITATION>
312705

> <PUBMED_CITATION>
12377236; 15490334; 15807240; 18336006; 21355239; 21985644; 2239318; 3889613; 4527698

$$$$