Mrv2104 06072104272D          

 46 50  0  0  0  0            999 V2000
   -0.9814   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    0.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2627   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5483   -1.0860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8338   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8338    0.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1193   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -0.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5562   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7312   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2463   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0411   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2089   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0667   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6378   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26 14  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 36 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  1  0  0  0
 39 40  1  0  0  0  0
 44 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000863

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/s2

> <INCHI_KEY>
CWXBFJLEJGCTRB-AKXAGLDRNA-N

> <FORMULA>
C29H30O17

> <MOLECULAR_WEIGHT>
650.542

> <EXACT_MASS>
650.148299506

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3532911743830383

> <JCHEM_AVERAGE_POLARIZABILITY>
61.427283723146004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.3685258069999997

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.297699441461414

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4823420421634887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994337584

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
147.00470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$