Galactosylhydroxylysine.mol
  Mrv1652304202019212D          

 22 22  0  0  0  0            999 V2000
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 12 20  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000600

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](N(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O8/c13-4-2-1-3-6(12(19)20)14(21)11-10(18)9(17)8(16)7(5-15)22-11/h6-11,15-18,21H,1-5,13H2,(H,19,20)/t6-,7+,8-,9-,10+,11?/m0/s1

> <INCHI_KEY>
RCPOVANIIKXVTB-YPPRVYOWSA-N

> <FORMULA>
C12H24N2O8

> <MOLECULAR_WEIGHT>
324.3276

> <EXACT_MASS>
324.153265754

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.94019637526044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{N-hydroxy[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-5.336935911754183

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.417213698442694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9088620171395045

> <JCHEM_PKA_STRONGEST_BASIC>
10.202804242796782

> <JCHEM_POLAR_SURFACE_AREA>
176.94

> <JCHEM_REFRACTIVITY>
72.01079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactosylhydroxylysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000600

> <GENERIC_NAME>
Galactosylhydroxylysine

> <SYNONYMS>
5-(beta-D-galactopyranosyloxy)-L-Lysine; 5-(beta-delta-galactopyranosyloxy)-L-Lysine; 5-O-beta-D-Galactopyranosylhydroxy-L-lysine; 5-O-beta-delta-Galactopyranosylhydroxy-L-lysine; beta-1-Galactosyl-O-hydroxylysine; Galactopyranosylhydroxy-L-lysine; Galactosyl-delta-hydroxylysine; Galactosylhydroxylysine; Hydroxylysine-galactose; L-5-(beta-D-galactopyranosyloxy)-Lysine; L-5-(beta-delta-galactopyranosyloxy)-Lysine; O-beta-D-Galactopyranosylhydroxy-L-lysine; O-beta-delta-Galactopyranosylhydroxy-L-lysine; Procollagen (5-galactosyloxy)-L-lysine

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