Mrv1652303102017002D          

 38 42  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  2  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25  6  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35  9  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 24  1  0  0  0  0
M  CHG  1  35   1
M  END
> <DATABASE_ID>
BMDB0096251

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC1=CC2=C3C(OC(=C2O)C2=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=C2)=CC(O)=CC3=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O14/c25-6-9-5-10-15-13(35-9)3-8(26)4-14(15)36-20(16(10)29)7-1-11(27)21(12(28)2-7)37-24-19(32)17(30)18(31)22(38-24)23(33)34/h1-5,17-19,22,24-25,30-32H,6H2,(H4-,26,27,28,29,33,34)/p+1

> <INCHI_KEY>
FGUCDHOZSHGQFX-UHFFFAOYSA-O

> <FORMULA>
C24H21O14

> <MOLECULAR_WEIGHT>
533.417

> <EXACT_MASS>
533.092581776

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71725690889305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-1.6053999999999995

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.701743434624459

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.816318791519738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9549849464307636

> <JCHEM_POLAR_SURFACE_AREA>
239.96999999999994

> <JCHEM_REFRACTIVITY>
133.26499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096251

> <GENERIC_NAME>
7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

$$$$