Mrv1652309042000042D          

 14 13  0  0  0  0            999 V2000
    1.4338    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7191   -0.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0043    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.2076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
  3 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_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95332136463272

> <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>
1.4785529591465396

> <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

> <MET_ID>
ECMDB04148

> <GENERIC_NAME>
D-Ribulose 5-phosphate

$$$$