cis-piceid
  Mrv2104 06072104212D          

 30 32  0  0  1  0            999 V2000
    9.2830   -5.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2830   -6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684   -5.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684   -6.8587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8539   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -6.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5158   -4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -4.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5158   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659   -4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   -4.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659   -7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -4.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3407   -4.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5158   -2.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880   -5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -4.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -6.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492   -7.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589   -6.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
  1 22  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  6  0  0  0
  4 29  1  1  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000334

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(/[H])C1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/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-/m1/s1

> <INCHI_KEY>
HSTZMXCBWJGKHG-MWQIQHPGSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011035747378512357

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45445707552119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5S)-2-{3-hydroxy-5-[(1Z)-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>
9.720117631170218

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

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

> <JCHEM_VEBER_RULE>
0

$$$$