Mrv2104 06072104212D          

 28 30  0  0  0  0            999 V2000
 9998.233410000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.092110000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.805710000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.664410002.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6623 9998.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8044 9998.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0900 9997.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410001.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.375510000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3755 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410000.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.089910000.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0899 9999.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8044 9999.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5189 9999.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.518910000.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.662110000.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.947710000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9477 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6621 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3766 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.376610000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949510001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235110002.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520610001.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520510000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235010000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949610000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  6  0  0  0
 14  6  1  6  0  0  0
 13 10  1  1  0  0  0
 12  9  1  6  0  0  0
 11  8  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  3 26  1  0  0  0  0
 23  4  1  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 20  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000326

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/s2

> <INCHI_KEY>
HSTZMXCBWJGKHG-WMHONMIKNA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.034373460990068445

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81077696913084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220864385265285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602215116349766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.5999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceid

> <JCHEM_VEBER_RULE>
0

$$$$