Mrv1533005151511432D          

 21 21  0  0  0  0            999 V2000
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.7144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2375    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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  4  10  -1  11  -1  14  -1  20  -1
M  END
> <DATABASE_ID>
M2MDB006320

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1

> <INCHI_KEY>
QUTYKIXIUDQOLK-PRJMDXOYSA-J

> <FORMULA>
C10H9O10P

> <MOLECULAR_WEIGHT>
320.148

> <EXACT_MASS>
319.995527807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.938187089353278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-5-[(1-carboxylatoeth-1-en-1-yl)oxy]-4-hydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.117946039

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.3844668615812927

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3139497715846575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6352106700092754

> <JCHEM_POLAR_SURFACE_AREA>
182.14

> <JCHEM_REFRACTIVITY>
85.01270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-5-[(1-carboxylatoeth-1-en-1-yl)oxy]-4-hydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24203

> <GENERIC_NAME>
5-enolpyruvyl-shikimate 3-phosphate

$$$$