Mrv0541 01251307342D          

 13 13  0  0  0  0            999 V2000
    0.4996    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2148   -0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4996   -0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2141   -0.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9286    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    1.5876    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017863

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4+,6+/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-ODNOERHMSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.285906464152916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017863

> <GENERIC_NAME>
L-Altruronic acid

$$$$