Mrv2104 06072104352D          

 26 27  0  0  0  0            999 V2000
   -3.1600    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    2.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0166    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.6868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7311    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    2.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 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
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 20  1  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  1  0  0  0
 17 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001953

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC1O[C@@H](C(O)[C@H](O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H22O9/c1-4-5-8-6-9(23-2)14(10(7-8)24-3)25-17-13(20)11(18)12(19)15(26-17)16(21)22/h4,6-7,11-13,15,17-20H,1,5H2,2-3H3,(H,21,22)/t11-,12?,13?,15-,17?/s2

> <INCHI_KEY>
APLPMGGRFBGNJD-IADFODGJNA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.354

> <EXACT_MASS>
370.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999893081274645

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53021814066126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-6-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5051151406666674

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216557896835528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.055924960255488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68682919947748

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
87.2644

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-6-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$