Mrv2104 04142313332D          

 42 46  0  0  1  0            999 V2000
    4.2868    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578    3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0937    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  1  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  6  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 11  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 22 35  1  6  0  0  0
 23 36  1  1  0  0  0
 24 37  1  1  0  0  0
 38  8  1  0  0  0  0
 26 38  1  6  0  0  0
  9 39  1  0  0  0  0
 26 39  1  0  0  0  0
 40 16  2  0  0  0  0
 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 27 41  1  6  0  0  0
 18 42  1  0  0  0  0
 27 42  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
PHUB002882

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m1/s1

> <INCHI_KEY>
USNPULRDBDVJAO-YSSHIYQNSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.529

> <EXACT_MASS>
595.165746718

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2486734149407408

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93466114611773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.6440999999999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4579561260322205

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883291566430795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932449043

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
147.1271

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$