Mrv2104 06072104292D          

 29 31  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -2.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4163   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7018   -4.0463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9874   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9874   -2.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2729   -4.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -4.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -4.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -1.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001411

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/s2

> <INCHI_KEY>
QWSAYEBSTMCFKY-ONUGGXBJNA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0342350398777356

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60577859878347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.4545973309999995

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.602238223812245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.135361544264777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267715644625

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.46729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$