Mrv0541 05041409182D          

 18 17  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 14  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  1  0  0  0
  4 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03042

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(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>
HNECGPFIYSOYHF-JJYYJPOSSA-N

> <FORMULA>
C5H11O9P

> <MOLECULAR_WEIGHT>
246.1092

> <EXACT_MASS>
246.014068462

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.857958593392216

> <JCHEM_AVERAGE_POLARIZABILITY>
18.922555992452647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.9029754

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.454807897974481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4847407346612742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5467853969293874

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
43.1814

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03042

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoarabinonic Acid

$$$$