Mrv1533005191517142D          

 14 13  0  0  0  0            999 V2000
   -3.4528   -0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.1823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.2301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    0.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.7105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  2  0  0  0  0
M  CHG  2   9  -1  14  -1
M  END
> <DATABASE_ID>
M2MDB001016

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O6P/c1-5(4-13-14(10,11)12)6(2)7(9)3-8/h5-6,8H,3-4H2,1-2H3,(H2,10,11,12)/p-2

> <INCHI_KEY>
GOBYCGYLQSIFMQ-UHFFFAOYSA-L

> <FORMULA>
C7H13O6P

> <MOLECULAR_WEIGHT>
224.15

> <EXACT_MASS>
224.046072296

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.621614730032192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-3,4-dimethyl-5-(phosphonatooxy)pentan-2-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.21814926899999965

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.835889778956463

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8124696570931116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2949765686081074

> <JCHEM_POLAR_SURFACE_AREA>
109.72

> <JCHEM_REFRACTIVITY>
46.7292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3,4-dimethyl-5-(phosphonatooxy)pentan-2-one

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20169

> <GENERIC_NAME>
L-Xylulose 5-phosphate

$$$$