Mrv1652307222018152D          

 12 11  0  0  0  0            999 V2000
 9992.1454 9992.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.8594 9992.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4306 9992.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.1454 9993.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5749 9992.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7158 9992.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4306 9991.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2904 9992.3018    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0011 9992.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8780 9991.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0038 9992.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7028 9991.5871    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  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000460

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

> <FORMULA>
C4H9O7P

> <MOLECULAR_WEIGHT>
200.0838

> <EXACT_MASS>
200.008589154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.408046810674074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.431256710333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505414511121815

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.479591569624267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5741525769148197

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
36.2935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-O-phosphono-D-erythrose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02649

> <GENERIC_NAME>
D-Erythrose 4-phosphate

$$$$