Mrv0541 02231220432D          

 26 27  0  0  1  0            999 V2000
   18.9309   -5.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2163   -5.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2163   -4.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9309   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   -4.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6454   -5.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5019   -8.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5019   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7874   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2163   -6.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2163   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7874   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9308   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019   -8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9308   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3599   -5.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3599   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0743   -6.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019   -3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3599   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
  7 14  1  1  0  0  0
 12 15  1  1  0  0  0
  9 16  1  1  0  0  0
 10 17  1  1  0  0  0
  1 17  1  1  0  0  0
  6 18  1  6  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
  2 22  1  6  0  0  0
  3 23  1  1  0  0  0
 24 23  1  0  0  0  0
  5 25  1  6  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006575

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
HMQPEDMEOBLSQB-RCBHQUQDSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89910380011098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.991410057333334

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205563776562057

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.494146945668488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981030798011294

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.43799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006575

> <GENERIC_NAME>
Lacto-N-biose I

> <SYNONYMS>
2-acetamido-2-deoxy-3-O-b-D-galactopyranosyl-D-glucose; 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose; 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucose; 2-acetamido-2-deoxy-3-O-beta-delta-galactopyranosyl-delta-glucopyranose; 2-acetamido-2-deoxy-3-O-beta-delta-galactopyranosyl-delta-glucose; beta-D-Gal-(1->3)-D-GlcNAc; beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-glucosamine; beta-delta-Gal-(1->3)-delta-GlcNAc; beta-delta-Galactopyranosyl-(1->3)-N-acetyl-delta-glucosamine; Gal(beta1-3)GlcNAc; Lacto-N-biose; O-beta-D-Galactopyranosyl-(1->3)-N-acetylglucosamine; O-beta-delta-Galactopyranosyl-(1->3)-N-acetylglucosamine

$$$$