 
  Mrv0541 02241222162D          
 
 21 21  0  0  1  0            999 V2000
   10.5979  -10.5386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4222  -10.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810  -10.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5979   -9.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5979  -11.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957  -10.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8104  -10.5538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0957   -9.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328  -10.1340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8067  -11.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104   -8.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2812  -10.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328   -9.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   -8.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9959  -10.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5214   -7.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -7.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068  -10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9959   -9.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4216  -10.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068  -11.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  2  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000954

> <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)/t6-,7-,8+/m1/s1

> <INCHI_KEY>
QUTYKIXIUDQOLK-PRJMDXOYSA-N

> <FORMULA>
C10H13O10P

> <MOLECULAR_WEIGHT>
324.178

> <EXACT_MASS>
324.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.128505477215874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-5-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.117946039

> <ALOGPS_LOGS>
-1.76

> <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>
170.82

> <JCHEM_REFRACTIVITY>
65.5819

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-5-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
