Mrv2104 06072104302D          

 32 34  0  0  0  0            999 V2000
    9.4768   -8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768   -8.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   -9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -8.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   -6.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333   -9.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1912   -9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1912  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056  -10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3346  -10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3346  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6201  -10.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6201  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491  -11.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7635  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7636  -10.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780  -10.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925  -10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780  -12.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9069  -11.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9070  -10.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781   -9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1926   -8.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9070   -9.3063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6215   -8.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1926   -9.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   -8.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001499

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(COP(O)(O)=O)OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H23O11P/c21-13-7-12(8-14(22)9-13)2-1-11-3-5-15(6-4-11)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28/h1-9,16-25H,10H2,(H2,26,27,28)/b2-1+

> <INCHI_KEY>
UFIDQDVCQBXLSP-OWOJBTEDNA-N

> <FORMULA>
C20H23O11P

> <MOLECULAR_WEIGHT>
470.367

> <EXACT_MASS>
470.097798559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9418283213444527

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53338628907731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0107567616666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247006959753444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2228791192960966

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649383524208622

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
110.47279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$