Mrv2104 02082414192D          

 36 39  0  0  1  0            999 V2000
    5.3588    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5008   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -3.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  6  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 22 21  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 27 31  1  6  0  0  0
 26 30  1  1  0  0  0
 25 29  1  6  0  0  0
 24 28  1  1  0  0  0
 28 33  2  0  0  0  0
 28 32  1  0  0  0  0
 11 21  1  0  0  0  0
  9 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35  7  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002266

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O)CC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1

> <INCHI_KEY>
WMVRRRYTJXAVND-FDRKUGEKSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002936163082373711

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21657706954622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.006792484000000126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.486790459716598

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.930234735947329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2936944436346764

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$