Mrv1652309042000362D          

 13 13  0  0  0  0            999 V2000
10000.1518 9999.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8661 9999.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.151810000.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1518 9999.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2909 9999.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7209 9997.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2909 9998.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7208 9999.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0064 9999.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0064 9998.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.7208 9998.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4353 9998.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4353 9999.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13  4  1  1  0  0  0
  9  5  1  6  0  0  0
 11  6  2  0  0  0  0
 10  7  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB029168

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

> <INCHI_KEY>
WVMWZWGZRAXUBK-SYTVJDICSA-N

> <FORMULA>
C7H10O6

> <MOLECULAR_WEIGHT>
190.1507

> <EXACT_MASS>
190.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45823621642952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.0552498786666664

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.359570129279923

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304489138555496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.272742784069651

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
38.6974

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydroquinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029168

> <GENERIC_NAME>
3-Dehydroquinate

$$$$