Narirutin 4'-O-glucoside
  Mrv1572001071617302D          

 52 57  0  0  0  0            999 V2000
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    0.7145   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 38 40  2  0  0  0  0
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  9 41  1  0  0  0  0
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  4 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016688

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3

> <INCHI_KEY>
KQUWJUNIYQVHCG-UHFFFAOYSA-N

> <FORMULA>
C33H42O19

> <MOLECULAR_WEIGHT>
742.68

> <EXACT_MASS>
742.232029132

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.86131540234724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-2.424953815333332

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771656554642895

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.638742099616136

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297116

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
166.44820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016688

> <GENERIC_NAME>
Narirutin 4'-glucoside

$$$$