Mrv1652303202019002D          

 13 12  0  0  1  0            999 V2000
   12.6753   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6753   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3898   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9609   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1043   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2464   -3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 12  2  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
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00674

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](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/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <INCHI_KEY>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23442601587284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.248086025

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.262057101736255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2378873610898107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897568428527263

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
37.213

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldehydo-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00674

> <GENERIC_NAME>
aldehydo-D-galacturonate

> <SYNONYMS>
D-Galactopyranuronic acid; D-Galacturonate; D-Galacturonic acid; Galactopyranuronic acid, D-; Galacturonic acid, D-; hexuronic acid

$$$$