Mrv0541 02231220402D          

 19 19  0  0  1  0            999 V2000
   21.8282  -11.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282  -12.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1137  -11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137  -12.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3993  -11.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3993  -12.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5427  -11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -12.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137  -13.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848  -12.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848  -11.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9703  -11.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2571  -13.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282  -13.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -9.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3677  -10.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7177  -10.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -10.2266    0.0000 P   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  8 13  1  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 16 19  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023931

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O

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

> <INCHI_KEY>
FZLJPEPAYPUMMR-KEWYIRBNSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.464379632663622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.238176832880029

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1819802553665197

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7889787416026043

> <JCHEM_POLAR_SURFACE_AREA>
165.77999999999997

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023931

> <GENERIC_NAME>
N-Acetyl-D-galactosamine 1-phosphate

$$$$