Mrv2104 03152315592D          

 26 27  0  0  0  0            999 V2000
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   -0.7144   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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  4 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002773

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)\C=C\C1=CC(OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/s2

> <INCHI_KEY>
USFDIQKRDRIDPN-QVJZVTJSNA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.354

> <EXACT_MASS>
370.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2386450712334534e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51704249489735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.21399103133333303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090646418968

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200139629131213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305696

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
88.41750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$