Mrv2104 03222309392D          

 25 26  0  0  0  0            999 V2000
    1.1557   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6924   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5878    2.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3415    2.5767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4279    1.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    3.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    3.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  8  1  1  0  0  0
 11 12  2  0  0  0  0
  7 11  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  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
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 15 23  1  6  0  0  0
 17 22  1  6  0  0  0
 18 21  1  1  0  0  0
 21 25  2  0  0  0  0
 21 24  1  0  0  0  0
 16 20  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002814

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O10/c1-23-7-3-2-6(5-9(16)17)4-8(7)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2

> <INCHI_KEY>
JYOMJVNMRCLEEI-XIPBYXJENA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994916631228095

> <JCHEM_AVERAGE_POLARIZABILITY>
32.684090780759206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.7980360373333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7557678930362797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0854762659135138

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769374026

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
77.8215

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$