Marvin  12061217012D          

 30 33  0  0  0  0            999 V2000
   -0.2885   -2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -3.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -3.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -3.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -4.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -3.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2820   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7074   -0.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7110   -0.9305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9981   -1.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0007   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  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
 20 16  1  1  0  0  0
 20 21  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
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 25 26  1  6  0  0  0
  5  6  2  0  0  0  0
 24 27  1  1  0  0  0
 12 13  1  0  0  0  0
 23 28  1  6  0  0  0
  3  6  1  0  0  0  0
 22 29  1  1  0  0  0
 13 14  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:7638

> <NAME>
norswertianolin

> <DEFINITION>
A β-D-glucoside that is bellidin in which a β-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:65481

> <SYNONYM>
bellidin-8-O-beta-D-glucopyranoside; 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one

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

> <FORMULA>
C19H18O11

> <MASS>
422.33960

> <MONOISOTOPIC_MASS>
422.08491

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1

> <INCHIKEY>
MYWLBRTZOYHDOU-FJMCMGCSSA-N

> <CAS_REGISTRY_NUMBER>
54954-12-0

> <REAXYS_REGISTRY_NUMBER>
1694897

> <CHEMIDPLUS>
54954-12-0

> <KEGG_COMPOUND_ACCESSION>
C10089

> <KNAPSACK_ACCESSION>
C00002971

> <CHINESE_ABSTRACTS_CITATION>
520863

> <PUBMED_CITATION>
18336006; 19771868; 21355239; 3482877; 3889613; 15490334

$$$$