Mrv1652309272007282D          

 43 47  0  0  0  0            999 V2000
   -4.0938    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    3.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.1937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9503   -0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -0.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1931    0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2359   -2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -1.0438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1931   -1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6647   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0938   -2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -2.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5227   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -3.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0938   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -3.5188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6647   -3.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -3.5188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5227   -3.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1  3  1  0  0  0  0
 18  2  1  0  0  0  0
  2 20  2  0  0  0  0
 20  4  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
 17  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  2  0  0  0  0
 15 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 40 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 42  1  0  0  0  0
 42 38  1  0  0  0  0
 38 40  1  0  0  0  0
 36 37  1  6  0  0  0
 38 39  1  6  0  0  0
 40 41  1  6  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB002536

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

> <INCHI_KEY>
IKGXIBQEEMLURG-NVPNHPEKSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.078103361322206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507279445984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405087704667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troxerutin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002536

> <GENERIC_NAME>
Quercetin 3-rutinoside

$$$$