Mrv2104 03152216542D          

 41 44  0  0  1  0            999 V2000
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
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 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 24  9  1  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32 13  1  0  0  0  0
 33  2  1  0  0  0  0
 33 14  1  0  0  0  0
 34 12  2  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 23 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 36  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 21 40  1  1  0  0  0
 23 41  1  1  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
PHUB002361

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17-,18-,19+,21-,23+/m0/s1

> <INCHI_KEY>
UYZBTMBWXANOMA-VLXBDIDVSA-O

> <FORMULA>
C23H23O13

> <MOLECULAR_WEIGHT>
507.423

> <EXACT_MASS>
507.113317221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2902250799293022

> <JCHEM_AVERAGE_POLARIZABILITY>
47.83562482391643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.5753000000000006

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.383249181855427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2870431440665975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686830652048678

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999995

> <JCHEM_REFRACTIVITY>
127.0704

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$