Mrv0541 02231216392D          

 15 14  0  0  1  0            999 V2000
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03042

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3+,4+/m1/s1

> <INCHI_KEY>
InChIKey=HNECGPFIYSOYHF-UZBSEBFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90712755553573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
246.014068462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.9029754

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
246.1092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.454807897974481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4847407346612744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.546785396929387

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
43.181400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phosphoarabinonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoarabinonic Acid

$$$$