5281673
  Mrv2104 06072104252D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000699

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

> <INCHI_KEY>
DCYOADKBABEMIQ-OWMUPTOHSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0316813173392294

> <JCHEM_AVERAGE_POLARIZABILITY>
43.614360236180914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.5985093490000001

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.741258282223204

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.367302617798704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004081725936

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.71269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myricitrin

> <JCHEM_VEBER_RULE>
0

$$$$