
  Mrv0541 02241222432D          

 14 13  0  0  1  0            999 V2000
    4.4266   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -6.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -6.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -6.6724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5721   -6.2645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2835   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -6.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -6.6724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -6.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -5.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000638

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1

> <INCHI_KEY>
FNZLKVNUWIIPSJ-UHNVWZDZSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.864936429453998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504370847667953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4785529591465414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529333

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ara

> <JCHEM_VEBER_RULE>
0

$$$$
