Mrv2104 06072104342D          

 34 37  0  0  1  0            999 V2000
    4.1569   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7280   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 27 31  1  0  0  0  0
 25 30  1  0  0  0  0
 24 26  1  0  0  0  0
 28 34  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001896

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16?,17?,18?,19-,20?,22?/m1/s1

> <INCHI_KEY>
MZJSKSYVZZIYPF-VMEILSNUSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0052904760873371

> <JCHEM_AVERAGE_POLARIZABILITY>
46.017987862545205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.384029264271014

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922042199331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.292411375820786

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.49380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$