25202794
  Mrv2104 06072104242D          

 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    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  5  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  2  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  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  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  2  0  0  0  0
 17 19  1  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   8  -1
M  END
> <DATABASE_ID>
PHUB000684

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1

> <INCHI_KEY>
SOSLMHZOJATCCP-MKMJNHTISA-M

> <FORMULA>
C21H19O10

> <MOLECULAR_WEIGHT>
431.374

> <EXACT_MASS>
431.098370392

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9489403391055125

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91128697322718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.2056399923333339

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869705133213711

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372348629689458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004081725936

> <JCHEM_POLAR_SURFACE_AREA>
168.97

> <JCHEM_REFRACTIVITY>
116.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-5-olate

> <JCHEM_VEBER_RULE>
0

$$$$