Mrv2104 02222315262D          

 49 53  0  0  0  0            999 V2000
   10.4389   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389    0.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    0.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101   -4.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823    2.2391    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.5811    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    2.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811    3.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    4.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0112   -1.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4402   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389   -1.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7244   -1.0608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1534   -1.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7244   -2.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7244   -0.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7244   -3.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0101   -3.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955   -3.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2955   -2.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1534   -0.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0101    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4026    2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0112    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0112   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7256    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7256    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 23  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
 21  4  1  6  0  0  0
 22  5  1  6  0  0  0
 29  6  1  1  0  0  0
  6 32  1  0  0  0  0
 25  7  1  6  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 10 35  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  2  0  0  0  0
 12 38  1  0  0  0  0
 13 35  2  0  0  0  0
 14 40  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 45  2  0  0  0  0
 18 47  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  2  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 38 41  2  0  0  0  0
 39 45  1  0  0  0  0
 40 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  2  0  0  0  0
 44 46  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
PHUB002566

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/s2

> <INCHI_KEY>
RLENKWQMUNAYFI-IYKPOLGQNA-O

> <FORMULA>
C30H33O19

> <MOLECULAR_WEIGHT>
697.574

> <EXACT_MASS>
697.161055263

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014242677069345

> <JCHEM_AVERAGE_POLARIZABILITY>
65.09763610326718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-1.4411999999999994

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.388606944420364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.232713206752682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345400935

> <JCHEM_POLAR_SURFACE_AREA>
315.96000000000004

> <JCHEM_REFRACTIVITY>
164.16639999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$