Marvin  10011316372D          

 32 35  0  0  1  0            999 V2000
   17.4790   -8.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4790   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1935   -9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7645   -9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1935   -7.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7645   -7.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080   -8.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1935  -10.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0501   -8.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7645  -10.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0501   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6225   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6225   -7.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3356   -7.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6225   -6.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3369   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6211   -8.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3369   -6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0514   -7.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6211   -8.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9066   -7.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0514   -6.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066   -9.3621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3356   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922   -8.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7659   -6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922   -8.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9066  -10.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -7.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -6.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 26 28  1  0  0  0  0
 26 30  1  1  0  0  0
 28 31  1  6  0  0  0
 30 32  1  0  0  0  0
M  END
> <ID>
CHEBI:75790

> <NAME>
kaempferol 7-O-beta-D-glucopyranoside

> <DEFINITION>
A kaempferol O-glucoside that is  kaempferol attached to a β-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.

> <STAR>
3

> <IUPAC_NAME>
3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside

> <FORMULA>
C21H20O11

> <MASS>
448.37690

> <MONOISOTOPIC_MASS>
448.10056

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

> <INCHIKEY>
YPWHZCPMOQGCDQ-HMGRVEAOSA-N

> <CAS_REGISTRY_NUMBER>
52222-74-9

> <REAXYS_REGISTRY_NUMBER>
68205

> <CHEMIDPLUS>
52222-74-9

> <PUBMED_CITATION>
10989844; 12770606; 15043425

$$$$