Mrv0541 01231308402D          

 18 18  0  0  0  0            999 V2000
   -2.8382   11.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   10.6008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2507    9.8163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4257    9.8163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1708   10.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   10.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    9.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    9.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   10.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   10.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   11.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   10.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    9.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    8.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    8.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    8.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   10.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   10.0175    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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016993

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO8/c11-1-4(8(15)16)10-3-9(17)7(14)6(13)5(2-12)18-9/h4-7,10-14,17H,1-3H2,(H,15,16)/t4-,5+,6+,7-,9?/m0/s1

> <INCHI_KEY>
KUVQLWYPNUQGDT-MBGOVIFWSA-N

> <FORMULA>
C9H17NO8

> <MOLECULAR_WEIGHT>
267.2332

> <EXACT_MASS>
267.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.94998459999761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-5.805041011885761

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.667559506134705

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.682839434530934

> <JCHEM_PKA_STRONGEST_BASIC>
6.686720301766643

> <JCHEM_POLAR_SURFACE_AREA>
159.71

> <JCHEM_REFRACTIVITY>
54.915099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016993

> <GENERIC_NAME>
N-(1-Deoxy-1-fructosyl)serine

$$$$