Glucoalyssin
  Mrv2104 06072104262D          

 27 27  0  0  0  0            999 V2000
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  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 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
PHUB000798

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)CCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8?,10-,11+,12?,13+,26?/s2

> <INCHI_KEY>
HUCGRJSHMZWRQQ-HHDZEYTLNA-M

> <FORMULA>
C13H24NO10S3

> <MOLECULAR_WEIGHT>
450.51

> <EXACT_MASS>
450.056783079

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000044275178694

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98827043976713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-4.183237105370589

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813477717

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.604369580815352

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37943718192965625

> <JCHEM_POLAR_SURFACE_AREA>
186.00999999999996

> <JCHEM_REFRACTIVITY>
97.0983

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$