Glucocochlearin
  Mrv2104 02162409552D          

 24 24  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    3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1568    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    3.1568    0.0000 O   0  0  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    1.4968    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
   -4.3930    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  2  0  0  0  0  0  0  0  0  0
   -0.0724    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.5673    0.0000 H   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
  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
 20 23  1  6  0  0  0
 20 24  1  1  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000804

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10+/t5-,6?,7+,8-,9?,11-/s2

> <INCHI_KEY>
TUSWQPFNQXCPGB-YOXWBERFNA-N

> <FORMULA>
C11H21NO9S2

> <MOLECULAR_WEIGHT>
375.41

> <EXACT_MASS>
375.065773608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000044288881356

> <JCHEM_AVERAGE_POLARIZABILITY>
34.893703475720386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.322148994735674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447319909044676

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5222007675772575

> <JCHEM_PKA_STRONGEST_BASIC>
-0.361478106425073

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
79.2275

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$