Mrv2104 06072104233D          

 32 35  0  0  0  0            999 V2000
   -3.6493    2.0389    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    3.3500    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.6082    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -4.6288   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -2.6392   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.7790   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.4438   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.6182    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -4.0007   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.5507   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    4.3385    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -3.9151   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    3.9523    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.9062   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.3814    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.2573   -0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1828   -0.4854    0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6539    0.5970    1.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    0.3195    1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625    0.1980    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.0112    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0396    0.6982   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -4.7417   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    5.6774    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -4.6018   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.8936    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.4468    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    1.8667    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -0.7383    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6188   -0.1708 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2684    0.3906    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5608   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
 16  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  1  0  0  0
 20 30  2  0  0  0  0
 21 31  1  1  0  0  0
 21 32  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
PHUB000502

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/s2

> <INCHI_KEY>
RKWHWFONKJEUEF-OASTTYIBNA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.387

> <EXACT_MASS>
449.107837916

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2486463758902524

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09975943239674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$