Mrv2104 06072104312D          

 27 28  0  0  0  0            999 V2000
   -3.9385   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -6.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -6.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4917   -5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.8328    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  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
 15 14  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  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  1  0  0  0
 14 13  1  6  0  0  0
 20 26  1  0  0  0  0
 12 27  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001699

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/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-/t13-,19+/s2

> <INCHI_KEY>
BIWKXNFEOZXNLX-QICZOWOPNA-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>
37.878475704686146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3Z,4S)-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>
95.80489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dhpea-EA

> <JCHEM_VEBER_RULE>
0

$$$$