Mrv0541 02241221492D          

 29 32  0  0  1  0            999 V2000
   -2.7894    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.8890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9031   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6818    0.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3071   -0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    1.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7672    2.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5459    2.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1712    1.8223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0179    1.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2392    0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    2.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    3.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  6  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  1  0  0  0
 11 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB007455

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

> <INCHI_KEY>
IBIPGYWNOBGEMH-DILZHRMZSA-N

> <FORMULA>
C18H22O11

> <MOLECULAR_WEIGHT>
414.3607

> <EXACT_MASS>
414.116211546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55308104540277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,7S,8S,11S)-2-oxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-1(10),5-dien-6-yl]methyl acetate

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-2.4078861633333326

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207093917847061

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.439472118516169

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615636256

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
90.83529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asperuloside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007455

> <GENERIC_NAME>
Asperuloside

$$$$