Mrv2104 03222313212D          

 24 25  0  0  0  0            999 V2000
   -2.9025    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0447    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    4.5376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7592    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4737    4.5376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4737    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1882    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13 11  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  1  0  0  0
 16 21  1  6  0  0  0
 18 19  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 20  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001333

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(CC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2

> <INCHI_KEY>
RVIUQHYENGKVCZ-HVOVEWBRNA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0011933813420035

> <JCHEM_AVERAGE_POLARIZABILITY>
30.921621840431474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.9439300933333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6763269672665393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.008983957559215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761550453

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
73.33919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$