Mrv0541 05061304542D          

 14 14  0  0  0  0            999 V2000
   -0.8916   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -3.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.5009    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  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023525

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2

> <INCHI_KEY>
HAIWUXASLYEWLM-UHFFFAOYSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.87147185845248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.38833426

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56502527822953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28360347326985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813603412699186

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
42.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Galacto-2-heptulose

> <CAS>
29325-35-7

> <SYNONYMS>
D-Manno-2-heptulose

$$$$