Mrv0541 05061310262D          

 28 28  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031760

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+

> <INCHI_KEY>
OOGAQHVYHLPICD-XNTDXEJSSA-N

> <FORMULA>
C14H27NO10S3

> <MOLECULAR_WEIGHT>
465.56

> <EXACT_MASS>
465.079708159

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.82632664770763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.6913854847891603

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618936

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.499391481332908

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32006873900461164

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
102.82099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucohesperalin

> <CAS>
33049-17-1

$$$$