Ketcher 05282121572D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   40.2315  -28.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2315  -27.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3618  -28.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4975  -28.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0957  -29.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3669  -26.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5024  -27.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9654  -30.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0957  -28.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9654  -31.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2264  -30.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0957  -31.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6330  -28.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2264  -31.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1008  -26.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6330  -26.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7686  -28.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1008  -25.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9654  -25.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3618  -29.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7686  -27.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8347  -25.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9654  -27.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8296  -26.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8296  -29.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8296  -31.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6330  -29.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1008  -32.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9603  -24.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3720  -31.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7041  -25.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9042  -26.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3720  -32.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  1  1     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12 14  1  0     0  0
 13  4  2  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  7  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20  3  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 15  2  0     0  0
 24 23  1  0     0  0
  8 25  1  6     0  0
 10 26  1  1     0  0
 27 13  1  0     0  0
 12 28  1  6     0  0
 29 19  1  0     0  0
 14 30  1  1     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
  4  7  1  0     0  0
 22 24  2  0     0  0
 12 10  1  0     0  0
 17 21  2  0     0  0
M  END
> <ID>
CHEBI:68352

> <NAME>
quercetin 3-O-beta-D-glucopyranoside

> <DEFINITION>
A quercetin O-glucoside that is quercetin with a β-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells

> <STAR>
3

> <SYNONYM>
Isotrifoliin; Isoquercitrin; isoquercetin; 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one; 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one

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

> <FORMULA>
C21H20O12

> <MASS>
464.379

> <MONOISOTOPIC_MASS>
464.09548

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHIKEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

> <CAS_REGISTRY_NUMBER>
21637-25-2

> <REAXYS_REGISTRY_NUMBER>
100989

> <CHEMIDPLUS>
482-35-9

> <KEGG_COMPOUND_ACCESSION>
C05623

> <KNAPSACK_ACCESSION>
C00005373

> <LINCS_ACCESSION>
LSM-5818

> <PDBECHEM_ACCESSION>
HW2

> <WIKIPEDIA_ACCESSION>
Isoquercetin

> <PUBMED_CITATION>
21261296; 23856528; 28702430; 29141065; 29317330; 29852784; 30365939; 30652973; 30817903; 31063809; 31271108; 31315526; 31441715; 31500646; 31577306; 31639004; 31677037; 31679851; 31712059; 31715232; 31844103; 31870463

$$$$