Mrv0541 05061304452D          

 20 21  0  0  0  0            999 V2000
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000419

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18)

> <INCHI_KEY>
OJEYXWIZDRJBDC-UHFFFAOYSA-N

> <FORMULA>
C11H19NO8

> <MOLECULAR_WEIGHT>
293.2705

> <EXACT_MASS>
293.111066589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.654655125609196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.487165546874253

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218445602437273

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2346181006738561

> <JCHEM_PKA_STRONGEST_BASIC>
10.514915054770832

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
61.795500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000419

> <GENERIC_NAME>
4-Hydroxyproline galactoside

$$$$