Mrv2104 03092209322D          

 21 22  0  0  0  0            999 V2000
   -1.4508    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    2.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    2.6562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3694    2.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8491    3.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    3.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2618    3.2571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0301    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    2.4414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7821    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    4.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    5.1474    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  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  2  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 18  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002314

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(C)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H16O9/c1-3-5(13)9(4(2)19-3)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h3,6-8,10,12,14-16H,1-2H3,(H,17,18)/t3?,6-,7-,8+,10-,12+/s2

> <INCHI_KEY>
WNRZVGSXDPFRFD-URKWJOSENA-N

> <FORMULA>
C12H16O9

> <MOLECULAR_WEIGHT>
304.251

> <EXACT_MASS>
304.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001336447888024604

> <JCHEM_AVERAGE_POLARIZABILITY>
27.204671820207572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.772097528

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.123196907195362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3461194979240383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868294424405277

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
65.5734

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2,5-dimethyl-4-oxo-5H-furan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$