Mrv2104 06072104233D          

 43 47  0  0  0  0            999 V2000
   -2.6864    4.6891    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    5.4245    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.6979   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    3.8869    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.1515    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.7700   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -2.7350    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -3.1465    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    3.2979   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    3.4821    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.6507    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    4.8013   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    3.4300   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.9968    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.1846    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.2924   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -2.4806    1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3524   -2.7795    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7055   -1.5086    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9157   -3.1362   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3234   -1.3996   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9915   -1.8774   -1.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8698   -1.7527   -1.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6081   -1.2793   -1.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3646    2.6482    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -1.3544    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2038   -0.9582   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2496   -1.4835    3.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.8195    2.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    4.4252    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    5.5391   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    2.7927   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203   -1.8900    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -3.9915   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -0.1639   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.9550   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.0751   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -2.1993   -2.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.3814    0.1822 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7821   -0.0785    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.4302   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.8955    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -1.4060    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
 17  7  1  1  0  0  0
  7 28  1  0  0  0  0
 18  8  1  1  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 25  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 22  1  0  0  0  0
 20 34  1  6  0  0  0
 21 23  1  0  0  0  0
 21 35  1  1  0  0  0
 22 24  1  0  0  0  0
 22 36  1  1  0  0  0
 23 26  1  0  0  0  0
 23 37  1  1  0  0  0
 24 27  1  0  0  0  0
 24 38  1  1  0  0  0
 25 39  2  0  0  0  0
 26 40  1  1  0  0  0
 26 42  1  0  0  0  0
 27 41  1  6  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
PHUB000498

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/s2

> <INCHI_KEY>
RDFLLVCQYHQOBU-JWMMVEERNA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.528

> <EXACT_MASS>
611.160661338

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2109987972274694

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30673748950225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.2763

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915186352882115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395411034516

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.4019

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$