Mrv1652305062021432D          

 18 18  0  0  1  0            999 V2000
    9.7832   -7.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832  -10.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -9.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -7.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -9.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -7.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976   -6.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411   -7.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411   -5.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832   -9.6003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0687   -9.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4976   -9.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0687   -8.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4976   -8.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3542   -7.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -6.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  6  0  0  0
 14  4  1  1  0  0  0
  4 16  1  0  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109715

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O9/c10-1-3(12)8(16)18-9-7(15)6(14)5(13)4(2-11)17-9/h3-7,9-15H,1-2H2/t3?,4-,5-,6+,7+,9+/m1/s1

> <INCHI_KEY>
UKNDPWQFDLJVSJ-DCTWQTBASA-N

> <FORMULA>
C9H16O9

> <MOLECULAR_WEIGHT>
268.218

> <EXACT_MASS>
268.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65405448979874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-3.786807578

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.36190524857285

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74395843584688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093687035453

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
52.814700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,3-dihydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109715

> <GENERIC_NAME>
beta-Mannosylglycerate

$$$$