Mrv0541 02231219512D          

 17 17  0  0  1  0            999 V2000
   24.7441  -12.4457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7441  -13.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7441  -11.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5692  -12.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7441  -14.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3152  -15.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8862  -14.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8862  -12.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3152  -13.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9191  -12.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1717  -13.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0297  -13.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0297  -14.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3152  -14.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6008  -14.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6008  -13.6832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8862  -13.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
 13  5  1  6  0  0  0
 14  6  1  1  0  0  0
 15  7  1  6  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0003976

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1

> <INCHI_KEY>
AIQDYKMWENWVQJ-AQKNRBDQSA-N

> <FORMULA>
C6H11O10P

> <MOLECULAR_WEIGHT>
274.1193

> <EXACT_MASS>
274.008983084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
20.541108310645306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.7358307113333336

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.306138395499081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.149939048571916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6871396416133315

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
46.6637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucuronic acid 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003976

> <GENERIC_NAME>
D-Glucuronic acid 1-phosphate

> <SYNONYMS>
1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-phospho-a-D-glucuronate; 1-phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-glucuronate 1-phosphate; alpha-D-glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-glucuronate-1-P; D-glucuronate-1-phosphate; D-glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-glucuronate-1-P; delta-glucuronate-1-phosphate; delta-glucuronic acid 1-phosphate; glucuronate-1-P; glucuronate-1-phosphate; Glucuronic acid 1-phosphate

$$$$