3-Hydroxyphloretin 2'-O-xylosyl-glucoside
  Mrv1652309281722362D          

 50 53  0  0  1  0            999 V2000
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    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
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  6  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
FDB000085

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
ILXISCCVBSLKSX-SUFHHTCNSA-N

> <FORMULA>
C26H32O15

> <MOLECULAR_WEIGHT>
584.5233

> <EXACT_MASS>
584.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.86795151740461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.46659358600000045

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.19937257452173

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.863291598802946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095556283

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
134.28340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000085

> <GENERIC_NAME>
3-Hydroxyphloretin 2'-O-xylosyl-glucoside

$$$$