Mrv0541 05061304452D          

 20 21  0  0  0  0            999 V2000
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    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  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023081

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC(=O)C2CC(O)CN2)C(O)C(O)C1O

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

> <INCHI_KEY>
GUEWQMQDXXTGGY-UHFFFAOYSA-N

> <FORMULA>
C11H19NO8

> <MOLECULAR_WEIGHT>
293.2705

> <EXACT_MASS>
293.111066589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.953225460600226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.5129071153333333

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185526827489486

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195083784759609

> <JCHEM_PKA_STRONGEST_BASIC>
6.767847809125898

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
61.8134

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactosyl 4-hydroxyproline

> <CAS>
79284-73-4

$$$$