Mrv2104 03132315262D          

 28 29  0  0  0  0            999 V2000
   -0.3839    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -3.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7593    2.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0449    2.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3305    2.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305    1.2738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -3.3377    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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  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
 19  1  1  1  0  0  0
 14 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
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5  6  2  0  0  0  0
  8 28  1  0  0  0  0
  6 27  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001432

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/s2

> <INCHI_KEY>
SHJZLGVIOYFHCB-CZAMIVPPNA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.31

> <EXACT_MASS>
370.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997019738293307

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9266398141027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.2729438826666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5737545292193733

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.963519929853911

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977923865

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
83.5158

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$