Mrv0541 05061306172D          

 25 27  0  0  0  0            999 V2000
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    5.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    4.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    2.9214    0.0000 O   0  0  0  0  0  0  0  0  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
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  6  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031999

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C(O)C(O)C2C(O)C(CN12)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2

> <INCHI_KEY>
KQYACACELNVFOY-UHFFFAOYSA-N

> <FORMULA>
C14H25NO10

> <MOLECULAR_WEIGHT>
367.349

> <EXACT_MASS>
367.147846025

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31378946023078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-1H-pyrrolizine-1,2,7-triol

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.015623706666666

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.842968392864428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.144859013699852

> <JCHEM_PKA_STRONGEST_BASIC>
7.63398123849549

> <JCHEM_POLAR_SURFACE_AREA>
183.54

> <JCHEM_REFRACTIVITY>
77.9461

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-1H-pyrrolizine-1,2,7-triol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0031999

> <GENERIC_NAME>
Casuarine 6-alpha-D-glucoside

> <SYNONYMS>
Casuarine 6-a-D-glucoside

$$$$