Mrv0541 01231309042D          

 20 20  0  0  0  0            999 V2000
   -3.2961    0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7086   -0.8754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8836   -0.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6287   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.8733    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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033100

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t6?,7-,8+,9-,10+,12?/m1/s1

> <INCHI_KEY>
VYGRYVGDPYFVCA-MFPOTZKYSA-N

> <FORMULA>
C12H23NO7

> <MOLECULAR_WEIGHT>
293.3135

> <EXACT_MASS>
293.147452095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.238826299246526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-3.523781699758667

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.80777405670251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6649154771058345

> <JCHEM_PKA_STRONGEST_BASIC>
8.840657456606706

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
66.968

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
87304-79-8

$$$$