Mrv1652307301920002D          

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    0.2981    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7196    0.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4364    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8614    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB002463

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

> <INCHI_KEY>
MMDUKUSNQNWVET-VYUBKLCTSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.79795124959449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one

> <JCHEM_LOGP>
-2.1776177343333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.630168354527644

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737643124492441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6431904735401384

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999997

> <JCHEM_REFRACTIVITY>
133.18800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
schaftoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002463

> <GENERIC_NAME>
Schaftoside

$$$$