Mrv1652307162000082D          

 17 17  0  0  0  0            999 V2000
10000.4111 9999.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.409810000.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1258 9999.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4107 9998.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9815 9997.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5524 9998.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9811 9999.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2667 9999.2633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2667 9998.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9811 9998.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6956 9998.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6956 9999.2633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5524 9999.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.552410000.5008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.377210000.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.834110000.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.964610001.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
 12  1  1  6  0  0  0
 11  4  1  1  0  0  0
 10  5  1  6  0  0  0
  9  6  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001606

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](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-QIUUJYRFSA-N

> <FORMULA>
C6H11O10P

> <MOLECULAR_WEIGHT>
274.1193

> <EXACT_MASS>
274.008983084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.66396260938168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-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>
1-phospho-α-D-glucuronic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21198

> <GENERIC_NAME>
D-Glucuronate 1-phosphate

$$$$