Mrv0541 02231220302D          

 25 25  0  0  1  0            999 V2000
   -0.7430    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -2.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -3.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    3.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22  2  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005817

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC(O)C(O)C(O)C(NC(C)=O)C=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO10/c1-5-9(19)12(22)13(23)14(25-5)24-4-8(18)11(21)10(20)7(3-16)15-6(2)17/h3,5,7-14,18-23H,4H2,1-2H3,(H,15,17)

> <INCHI_KEY>
YBWAUUBLHOFOPK-UHFFFAOYSA-N

> <FORMULA>
C14H25NO10

> <MOLECULAR_WEIGHT>
367.349

> <EXACT_MASS>
367.147846025

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24372125260351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,4,5-trihydroxy-1-oxo-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-2-yl}acetamide

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-4.580321435666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190371883416958

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422072460879455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521618047550593

> <JCHEM_POLAR_SURFACE_AREA>
186.00999999999996

> <JCHEM_REFRACTIVITY>
79.31649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3,4,5-trihydroxy-1-oxo-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-2-yl}acetamide

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0005817

> <GENERIC_NAME>
2-Acetamido-2-deoxy-6-O-a-L-fucopyranosyl-D-glucose

> <SYNONYMS>
2-(Acetylamino)-2-deoxy-6-O-(6-deoxy-a-L-galactopyranosyl)-D-Glucose; 2-(Acetylamino)-2-deoxy-6-O-(6-deoxy-alpha-L-galactopyranosyl)-D-Glucose; 2-(Acetylamino)-2-deoxy-6-O-(6-deoxy-alpha-L-galactopyranosyl)-delta-Glucose

$$$$