Mrv0541 01231308592D          

 17 17  0  0  0  0            999 V2000
   -4.3998   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8123   -1.4352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9873   -1.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7324   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6377   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  1  0  0  0
  5 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032011

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1

> <INCHI_KEY>
BDMCSTCUMFCYDF-MBGOVIFWSA-N

> <FORMULA>
C9H17NO7

> <MOLECULAR_WEIGHT>
251.2338

> <EXACT_MASS>
251.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27917501871714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.8551150619356855

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.729807838380351

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4463695657412

> <JCHEM_PKA_STRONGEST_BASIC>
8.52822925252315

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
53.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(1-Deoxy-1-fructosyl)alanine

> <CAS>
16124-24-6

$$$$