Mrv2104 12022216282D          

 45 49  0  0  1  0            999 V2000
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    3.5574    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0071   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4359   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -3.7368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0854   -4.1617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8070   -3.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8214   -2.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1143   -2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -4.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -4.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -4.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    2.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6567    2.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6423    3.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3494    3.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0710    3.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    4.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    4.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    4.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 17  1  0  0  0  0
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 30 18  1  0  0  0  0
 14 31  1  0  0  0  0
  1 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002119

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O17/c1-8-2-3-9(4-12(8)42-27-21(35)17(31)19(33)23(44-27)25(37)38)13-7-11(30)16-14(41-13)5-10(29)6-15(16)43-28-22(36)18(32)20(34)24(45-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27?,28?/m0/s1

> <INCHI_KEY>
YYGJMAZBWYEMIC-IKBMIOPTSA-N

> <FORMULA>
C28H30O17

> <MOLECULAR_WEIGHT>
638.531

> <EXACT_MASS>
638.148299506

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012223148904806041

> <JCHEM_AVERAGE_POLARIZABILITY>
60.49775757073331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.1970576709999998

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.401129140708792

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6538237707223185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986544082666

> <JCHEM_POLAR_SURFACE_AREA>
279.42999999999995

> <JCHEM_REFRACTIVITY>
140.35460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[2-(3-{[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-methylphenyl)-7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$