Mrv1652305221818482D          

 15 14  0  0  0  0            999 V2000
 9998.936510000.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.651910000.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.366910000.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.083410000.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.797810000.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514210000.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.083410001.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3669 9999.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910001.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9365 9999.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2211 9999.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5057 9999.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2211 9998.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.221110000.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.505710000.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  6  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028419

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.815316057300514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.8563957566666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.86294976978014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.087924765223967

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7967450732574095

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
48.4469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-2-deoxy-d-glucose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028419

> <GENERIC_NAME>
N-Acetyl-D-mannosamine

$$$$