
  Mrv0541 02241201522D          

 14 13  0  0  1  0            999 V2000
   12.4149  -18.4154    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7005  -18.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274  -19.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024  -17.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439  -18.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583  -18.0029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2728  -18.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9873  -18.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7018  -18.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294  -18.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7018  -19.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9873  -17.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728  -19.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583  -17.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
  8 12  1  6  0  0  0
  7 13  1  6  0  0  0
  6 14  1  1  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000821

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1

> <INCHI_KEY>
PPQRONHOSHZGFQ-WDCZJNDASA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.99334867280909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.0615916523333335

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51681917566163

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910102080971508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544450846242131

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.256

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arabinose 5-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
