Mrv1652307301920052D          

 24 24  0  0  1  0            999 V2000
    8.6951  -15.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9755  -15.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043  -15.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7065  -14.4803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652  -16.6038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3938  -16.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1238  -15.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742  -17.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2454  -17.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029  -17.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638  -17.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056  -14.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056  -13.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904  -14.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458  -17.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707  -14.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8551  -14.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394  -14.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707  -13.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056  -12.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201  -11.9891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4345  -12.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075  -11.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326  -11.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012322

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1

> <INCHI_KEY>
MYHSVHWQEVDFQT-ILPXZUKPSA-N

> <FORMULA>
C11H19NO10S2

> <MOLECULAR_WEIGHT>
389.39

> <EXACT_MASS>
389.045038164

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8217621258848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3R)-3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino}oxy)sulfonic acid

> <JCHEM_LOGP>
-3.84562464985445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.445277285282291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.59061489767781

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4496837995017545

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
80.65959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R)-3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012322

> <GENERIC_NAME>
Progoitrin

$$$$