Mrv2104 03172314252D          

 25 26  0  0  0  0            999 V2000
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  1  0  0  0
 19 25  1  1  0  0  0
 18 24  1  6  0  0  0
 17 23  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002806

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)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>
CXBMXYMXMRBMJY-QPSIHNATNA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9995982024903172

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64748191657667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6S)-6-[4-(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>
3.653097589019771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9773414080285465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573466

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
77.8215

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$