Mrv0541 02231220382D          

 13 12  0  0  1  0            999 V2000
   17.1753   -5.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0318   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -5.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0332   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753   -4.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4608   -4.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8898   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -4.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3188   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
  3 11  1  0  0  0  0
 12  4  1  1  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000665

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1

> <INCHI_KEY>
WTAHRPBPWHCMHW-LWKDLAHASA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.2999332828514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.642378918666667

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43781434344056

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.161083010088812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979764264053207

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
37.5794

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydro-L-gulonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06334

> <GENERIC_NAME>
3-Dehydro-L-gulonate

$$$$