Mrv1652308141918272D          

 24 25  0  0  1  0            999 V2000
   -2.0691    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    3.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6499   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093522

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(O)(C(O)C(O)C1O)C(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23,24-10)11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-14,16-18,20-23H,6H2/b4-2+

> <INCHI_KEY>
VCUGMOIFALEVCM-DUXPYHPUSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38353969737466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.8339436506666663

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50598279328106

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.836969719204799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9816490724927744

> <JCHEM_POLAR_SURFACE_AREA>
167.90999999999997

> <JCHEM_REFRACTIVITY>
80.1949

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093522

> <GENERIC_NAME>
caffeoyl hexose

$$$$