Mrv0541 02241216392D          

 25 25  0  0  0  0            999 V2000
    0.2469    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.5261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031765

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(S\C(CC(O)CC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+

> <INCHI_KEY>
ZEGLQSKFSKZGRO-MDWZMJQESA-N

> <FORMULA>
C12H21NO10S2

> <MOLECULAR_WEIGHT>
403.426

> <EXACT_MASS>
403.060687277

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46273893273931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.5182120599905846

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446325009718041

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.529833489762063

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3754294915516233

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
85.41459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gluconapoleiferin

> <CAS>
19764-03-5

$$$$