Oleuropein aglycone
  Mrv2104 06072104312D          

 27 28  0  0  1  0            999 V2000
   20.4137  -10.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   -8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   -9.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9916   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9916   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1248   -8.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137   -7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2388   -8.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1248   -9.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1666   -6.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7027   -6.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5695   -8.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8776   -7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8584   -8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1474   -7.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4363   -8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7253   -7.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4363   -9.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9724   -8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7253   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9724   -9.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -7.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -9.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9916  -10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2591   -9.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 11  1  0  0  0  0
 22 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7 26  1  0  0  0  0
 10 27  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001685

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C1=COC(O)\C(=C/C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-

> <INCHI_KEY>
BIWKXNFEOZXNLX-BASWHVEKSA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.377

> <EXACT_MASS>
378.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00520499221111034

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78904392577818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8821114013333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.729697194898337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283318444841122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.209793447953245

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
95.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$