Mrv0541 02241207422D          

 23 24  0  0  0  0            999 V2000
    1.4508    0.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    1.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    3.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    3.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  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  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  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
M  END
> <DATABASE_ID>
FDB016244

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=C(\C=C\C(O)=O)C=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+

> <INCHI_KEY>
GVRIYIMNJGULCZ-AATRIKPKSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.189171739773332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.43554715499999985

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20011328362007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7027156712501847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923461838152

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.18520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melilotoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016244

> <GENERIC_NAME>
trans-o-Coumaric acid 2-glucoside

$$$$