9867509
  Mrv2104 06072104232D          

 31 34  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
PHUB000506

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m0/s1

> <INCHI_KEY>
ABVCUBUIXWJYSE-UNJWAJPSSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.388

> <EXACT_MASS>
433.112923296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16498406778132702

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80490662500228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6713999999999993

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.535853438807092

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

> <JCHEM_REFRACTIVITY>
114.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$