Mrv2104 06012301332D          

 45 48  0  0  0  0            999 V2000
   -4.5089   -0.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2234   -1.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2234   -1.9974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5089   -2.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7944   -1.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7944   -1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -2.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -4.6120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7523   -5.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0379   -4.6119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0378   -3.7870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7524   -3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -3.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -2.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200   -1.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1056   -0.8995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3911   -1.3120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5346   -2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -2.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5548   -1.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1423   -1.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3354   -1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -3.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -5.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -5.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -0.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -5.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -3.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  7  1  1  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  4 11  1  6  0  0  0
  3 10  1  1  0  0  0
  2  9  1  1  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  6  0  0  0
 31 36  1  1  0  0  0
 34 35  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  6  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 17 42  1  6  0  0  0
 26 43  1  6  0  0  0
 25 41  1  1  0  0  0
 27 40  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 29 44  1  0  0  0  0
 30 37  1  6  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003096

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1OC(CO)(O[C@H]2OC(CO[C@H]3OC(CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8?,9?,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24?/s2

> <INCHI_KEY>
UQZIYBXSHAGNOE-INNMJCNRNA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.579

> <EXACT_MASS>
666.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003863960009662424

> <JCHEM_AVERAGE_POLARIZABILITY>
60.72762602934618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(3S,4S,5R,6R)-6-{[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-8.070506255

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050654679135956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625796316968838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130489

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.6007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(3S,4S,5R,6R)-6-{[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$