Mrv1652309042000242D          

 16 15  0  0  0  0            999 V2000
 9997.5893 9997.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8747 9998.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3033 9998.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5893 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1600 9997.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8747 9998.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0188 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3033 9998.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4453 9998.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1600 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7341 9998.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7307 9997.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4475 9997.7261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0373 9997.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1630 9998.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8619 9997.0116    0.0000 O   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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB004921

> <DATABASE_NAME>
CDB

> <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_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534527231330248

> <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

> <Cannabis Database ID>
CDB004921

> <GENERIC_NAME>
Mannitol 1-phosphate

$$$$