Mrv0541 05301214522D          

 30 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  4  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  6  0  0  0
 13  5  1  0  0  0  0
  8 14  1  6  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
  9 22  1  1  0  0  0
 23  6  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  1  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 30 11  1  0  0  0  0
M  CHG  4  12   1  13  -1  16  -1  21   1
M  RAD  1  21   2
M  END
> <DATABASE_ID>
M2MDB001326

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(C[O+]P(O)(O)=O)OC([H])(O)[C@]1([H])[NH+]=C(C)[O-])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/q+1/p-1/t4?,6-,7-,8-,9-,11?/m1/s1

> <INCHI_KEY>
METUMBUEJVSNMZ-NFSFVEDMSA-M

> <FORMULA>
C11H19NO11P

> <MOLECULAR_WEIGHT>
372.2424

> <EXACT_MASS>
372.069571967

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.490170476487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)azaniumyl]-6-[(phosphono-λ³-oxidanyliumyl)methyl]oxan-4-yl]oxy}propanoate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-5.479847751511771

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.8076893716092934

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.6702756329133175

> <JCHEM_PKA_STRONGEST_BASIC>
1.4626482453614225

> <JCHEM_POLAR_SURFACE_AREA>
202.83999999999997

> <JCHEM_REFRACTIVITY>
106.35130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)ammonio]-6-[(phosphono-λ³-oxidanyliumyl)methyl]oxan-4-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20518

> <GENERIC_NAME>
N-Acetylmuramate 6-phosphate

$$$$