
  Mrv0541 02231219122D          

 16 15  0  0  1  0            999 V2000
   10.3580   -5.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6480   -6.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9280   -5.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2180   -6.2526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2394   -7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280   -5.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5294   -7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0468   -4.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811   -6.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -7.6030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -7.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -6.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 12  1  1  0  0  0
  3  2  1  0  0  0  0
  2  7  1  1  0  0  0
  4  3  1  0  0  0  0
  3  8  1  1  0  0  0
  5  4  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001829

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
GACTWZZMVMUKNG-KVTDHHQDSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.598063275486556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.27649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannitol-1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
