Mrv1652305231918282D          

 33 34  0  0  1  0            999 V2000
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   20.4131  -10.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2697   -8.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1276   -9.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2697   -9.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2697  -11.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6986   -7.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2697   -6.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407   -7.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4131  -12.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407   -9.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2710  -13.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9855  -12.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2710  -10.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8420  -12.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6986   -9.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9842  -10.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4131  -10.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9842  -10.8507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9842   -8.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6986  -11.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9842   -7.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2697   -7.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5553   -7.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5553   -8.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6986  -12.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8420  -10.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407   -8.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8420  -10.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5565   -9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5565  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5565  -12.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2710  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 20  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 18  4  1  6  0  0  0
  4 27  1  0  0  0  0
 17  5  1  6  0  0  0
 19  6  1  6  0  0  0
 22  7  1  1  0  0  0
  8 23  1  0  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 33  1  0  0  0  0
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 32 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000585

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC(CC[C@H](N)C(O)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12?,13-,14+,15+,17+,18+/m0/s1

> <INCHI_KEY>
UTIRJVJBKWSIOX-SRMFCGEKSA-N

> <FORMULA>
C18H34N2O13

> <MOLECULAR_WEIGHT>
486.4682

> <EXACT_MASS>
486.206089184

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29375819179707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.61

> <JCHEM_LOGP>
-8.023640080284569

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.094334005547367

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.756197158115084

> <JCHEM_PKA_STRONGEST_BASIC>
9.801294584515507

> <JCHEM_POLAR_SURFACE_AREA>
267.87

> <JCHEM_REFRACTIVITY>
103.99759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,6-diamino-5-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000585

> <GENERIC_NAME>
Glucosylgalactosyl hydroxylysine

> <SYNONYMS>
1,2alpha-Glucosylgalactosyl-O-hydroxylysine; 2-O-a-D-Glucopyranosyl-O-b-D-galactopyranosylhydroxylysine; 2-O-alpha-D-Glucopyranosyl-O-beta-D-galactopyranosylhydroxylysine; 2-O-alpha-delta-Glucopyranosyl-O-beta-delta-galactopyranosylhydroxylysine; 5-[O-a-D-Glucopyranosyl-(1->2)-b-D-galactopyranosyloxy]-L-lysine; 5-[O-alpha-D-Glucopyranosyl-(1->2)-beta-D-galactopyranosyloxy]-L-lysine; 5-[O-alpha-delta-Glucopyranosyl-(1->2)-beta-delta-galactopyranosyloxy]-L-lysine; Glucopyranosylgalactopyranosylhydroxylysine; Glucosido-galactosyl-hydroxylysine; Glucosyl galactosyl-d-hydroxylysine; Glucosyl galactosyl-delta-hydroxylysine; Glucosylgalactosyl hydroxylysine; Glucosylgalactosylhydroxylysine; Hydroxylysine-galactose-glucose; Hydroxylysine-glucose-galactose; L-5-((2-O-alpha-D-glucopyranosyl-beta-D-galactopyranosyl)oxy)-Lysine; L-5-((2-O-alpha-delta-glucopyranosyl-beta-delta-galactopyranosyl)oxy)-Lysine

$$$$