Mrv0541 02231218562D          

 19 19  0  0  1  0            999 V2000
   19.3189  -17.9132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189  -15.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -14.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -15.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0334  -14.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189  -17.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0334  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1439  -17.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189  -18.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4939  -17.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6045  -13.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900  -14.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6045  -14.2007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8900  -15.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6045  -15.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3189  -14.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6045  -16.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189  -12.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189  -12.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12  3  1  6  0  0  0
 14  4  1  1  0  0  0
 16  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
 13 11  1  6  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022435

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1

> <INCHI_KEY>
BRGMHAYQAZFZDJ-UOLFYFMNSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.24412026672544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988545780625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2274470828963118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7858520307052878

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022435

> <GENERIC_NAME>
N-Acetyl-D-mannosamine 6-phosphate

$$$$