Mrv0541 03271521152D          

 16 15  0  0  0  0            999 V2000
   -1.3363    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.3845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.1814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  2 12  2  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  15  -1  16  -1
M  END
> <DATABASE_ID>
M2MDB006326

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2

> <INCHI_KEY>
VFRROHXSMXFLSN-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.052765199607812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5177190605370985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577231445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957123

> <JCHEM_POLAR_SURFACE_AREA>
170.41

> <JCHEM_REFRACTIVITY>
45.975100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24209

> <GENERIC_NAME>
aldehydo-D-allose 6-phosphate

$$$$