Mrv1652305271900262D          

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   -0.7131   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB015554

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
IOUVKUPGCMBWBT-QNDFHXLGSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.4093

> <EXACT_MASS>
436.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35851023236527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.9774724393333329

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.353052451271898

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.869757605270291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
105.85169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phlorizin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015554

> <GENERIC_NAME>
Phlorizin

$$$$