Mrv0541 08131209292D          

 16 16  0  0  0  0            999 V2000
   -0.6517   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  6  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000986

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1

> <INCHI_KEY>
PTCIWUZVDIQTOW-XDJBDKDSSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.399225712995822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.43772478

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.293837709571788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2075926902424245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4512934738287333

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
36.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-fructuronate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20138

> <GENERIC_NAME>
D-Fructuronate

$$$$