Mrv0541 02231219342D          

 13 12  0  0  1  0            999 V2000
   18.5023  -11.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2167   -9.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7878   -9.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9313  -11.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588  -10.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0733  -11.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6457   -9.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5023  -11.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2167  -10.6395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7878  -10.6395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9313  -11.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0733  -11.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6457  -10.6395    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  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  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>
BMDB0002704

> <DATABASE_NAME>
bmdb

> <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+/m1/s1

> <INCHI_KEY>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.101995497766058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-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>
11.826364990513511

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2378873601265004

> <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>
iduronic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002704

> <GENERIC_NAME>
Iduronic acid

> <SYNONYMS>
iduronate; L-Iduronate; L-Iduronic acid

$$$$