Mrv0541 02241201522D          

 13 12  0  0  0  0            999 V2000
   15.5803  -11.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9928  -12.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5803  -12.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7553  -12.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3428  -13.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7553  -14.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7553  -11.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8178  -12.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9928  -13.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3428  -12.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178  -13.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3428  -14.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5803  -14.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011731

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(=O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)

> <INCHI_KEY>
IZSRJDGCGRAUAR-UHFFFAOYSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.141986513797647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,6-tetrahydroxy-5-oxohexanoic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.946757354

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.187174008997602

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237703039512069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327640252947691

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
37.4292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylo-5-hexulosonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011731

> <GENERIC_NAME>
5-Keto-D-gluconate

$$$$