Mrv2104 06072104212D          

 34 38  0  0  1  0            999 V2000
    0.1229    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8213    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1229    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  1  0  0  0
 27 26  1  0  0  0  0
 28 17  1  6  0  0  0
 27 28  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000318

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1

> <INCHI_KEY>
FQWLMRXWKZGLFI-YVYUXZJTSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.055077276490008834

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96417494629086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.960494469999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.956349774251324

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.507385040783499

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905960186217109

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.03949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ε-viniferin

> <JCHEM_VEBER_RULE>
0

$$$$