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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:02 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038418

Secondary Accession Numbers

HMDB38418

Metabolite Identification

Common Name

Glucoconringiin

Description

Glucoconringiin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoconringiin has been detected, but not quantified in, a few different foods, such as fats and oils, horseradishes (Armoracia rusticana), and horseradish trees (Moringa oleifera). This could make glucoconringiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucoconringiin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038418
     RDKit          3D
Glucoconringiin
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -1.9802   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.0888   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.9334   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.0497   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.8190    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -0.1464    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.9977    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.5465    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    3.1935    2.0643 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4411    3.4944    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    3.6427    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.1136    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8705   -0.4536 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.2386   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.3474    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.1518    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -1.1902    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -2.2533    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.2448   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.1118    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7358   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.7032   -2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1379   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.1670   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -2.5899   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.6754   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3395   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.5770   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -1.2073   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -2.5192    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -0.0442   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.2562    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.7921    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    5.0720    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.2446   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9103    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.3900    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.2439    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.5136    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.7446   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.6456    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.7774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.6062   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -1.2098   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.5278   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

  Mrv0541 05061310262D          

 24 24  0  0  0  0            999 V2000
   -1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038418

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+

> <INCHI_KEY>
DYAQCRHEYVANDL-WUXMJOGZSA-N

> <FORMULA>
C11H21NO10S2

> <MOLECULAR_WEIGHT>
391.415

> <EXACT_MASS>
391.060687277

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.144568732626084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.921181032419509

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446666892681527

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5628221061465117

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41484809479745877

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
80.88369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038418
     RDKit          3D
Glucoconringiin
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -1.9802   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.0888   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.9334   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.0497   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.8190    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -0.1464    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.9977    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.5465    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    3.1935    2.0643 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4411    3.4944    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    3.6427    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.1136    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8705   -0.4536 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.2386   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.3474    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.1518    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -1.1902    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -2.2533    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.2448   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.1118    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7358   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.7032   -2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1379   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.1670   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -2.5899   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.6754   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3395   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.5770   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -1.2073   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -2.5192    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -0.0442   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.2562    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.7921    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    5.0720    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.2446   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9103    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.3900    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.2439    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.5136    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.7446   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.6456    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.7774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.6062   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -1.2098   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.5278   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.897  -4.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.874  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.206  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0      -1.334  -6.930   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    6   11                                                       
CONECT    4    5   13                                                       
CONECT    5    4    7   21                                                  
CONECT    6    3   12   23                                                  
CONECT    7    5    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   21   23                                                  
CONECT   11    1    2    3   17                                             
CONECT   12    6   22                                                       
CONECT   13    4                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21    5   10                                                       
CONECT   22   12   24                                                       
CONECT   23    6   10                                                       
CONECT   24   18   19   20   22                                             
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038418
HETATM    1  C1  UNL     1      -2.742  -1.980  -1.582  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.588  -1.089  -0.679  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.820  -1.933  -0.326  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.030   0.050  -1.306  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.882  -0.819   0.631  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.589  -0.146   0.475  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.407   0.998   1.022  1.00  0.00           N  
HETATM    8  O2  UNL     1      -2.443   1.547   1.736  1.00  0.00           O  
HETATM    9  S1  UNL     1      -2.576   3.194   2.064  1.00  0.00           S  
HETATM   10  O3  UNL     1      -2.441   3.494   3.529  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.948   3.643   1.636  1.00  0.00           O  
HETATM   12  O5  UNL     1      -1.462   4.114   1.241  1.00  0.00           O  
HETATM   13  S2  UNL     1      -0.255  -0.871  -0.454  1.00  0.00           S  
HETATM   14  C6  UNL     1       1.211   0.239  -0.435  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.720   0.347   0.797  1.00  0.00           O  
HETATM   16  C7  UNL     1       3.012   0.152   1.080  1.00  0.00           C  
HETATM   17  C8  UNL     1       3.176  -1.190   1.763  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.747  -2.253   0.986  1.00  0.00           O  
HETATM   19  C9  UNL     1       4.001   0.245  -0.032  1.00  0.00           C  
HETATM   20  O8  UNL     1       5.054   1.112   0.256  1.00  0.00           O  
HETATM   21  C10 UNL     1       3.379   0.736  -1.326  1.00  0.00           C  
HETATM   22  O9  UNL     1       4.280   0.703  -2.353  1.00  0.00           O  
HETATM   23  C11 UNL     1       2.162  -0.138  -1.546  1.00  0.00           C  
HETATM   24  O10 UNL     1       1.540   0.167  -2.754  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.088  -2.590  -0.924  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.391  -2.675  -2.149  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.124  -1.340  -2.246  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.114  -2.577  -1.164  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.626  -1.207  -0.095  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.638  -2.519   0.607  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.925  -0.044  -2.270  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.581  -0.256   1.263  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.713  -1.792   1.141  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.731   5.072   1.333  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.791   1.245  -0.735  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.327   0.910   1.856  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.240  -1.390   2.045  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.608  -1.244   2.715  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.357  -2.514   0.275  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.454  -0.745  -0.266  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.912   0.646   0.403  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.011   1.777  -1.099  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.506   1.606  -2.682  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.451  -1.210  -1.537  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.173   0.528  -3.421  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31
CONECT    5    6   32   33
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   34
CONECT   13   14
CONECT   14   15   23   35
CONECT   15   16
CONECT   16   17   19   36
CONECT   17   18   37   38
CONECT   18   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   45
END

HMDB0038418
     RDKit          3D
Glucoconringiin
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -1.9802   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.0888   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.9334   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.0497   -1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.8190    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -0.1464    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.9977    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.5465    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    3.1935    2.0643 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4411    3.4944    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    3.6427    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    4.1136    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8705   -0.4536 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.2386   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.3474    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.1518    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -1.1902    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -2.2533    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.2448   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.1118    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7358   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.7032   -2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1379   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.1670   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -2.5899   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.6754   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3395   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.5770   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -1.2073   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -2.5192    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -0.0442   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.2562    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.7921    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    5.0720    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.2446   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9103    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.3900    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.2439    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.5136    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.7446   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    0.6456    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.7774   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.6062   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -1.2098   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.5278   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-thio-b-D-Glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidate]	HMDB
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate	Generator
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate	Generator
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₁H₂₁NO₁₀S₂

Average Molecular Weight

391.415

Monoisotopic Molecular Weight

391.060687277

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28463-28-7

SMILES

CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+

InChI Key

DYAQCRHEYVANDL-WUXMJOGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Sulfenyl compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038418)
Cytoplasm (HMDB: HMDB0038418)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038418)

Source

Exogenous

Exogenous (HMDB: HMDB0038418)

Food

Food (HMDB: HMDB0038418)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Vegetable

Other vegetable

Horseradish tree (FooDB: FOOD00379)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038418)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038418)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	35.8 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.9	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.88 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.469	30932474
DeepCCS	[M-H]-	183.111	30932474
DeepCCS	[M-2H]-	215.997	30932474
DeepCCS	[M+Na]+	191.563	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	179.1	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoconringiin	CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	4881.5	Standard polar	33892256
Glucoconringiin	CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2321.2	Standard non polar	33892256
Glucoconringiin	CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3122.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoconringiin,1TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3184.4	Semi standard non polar	33892256
Glucoconringiin,1TMS,isomer #2	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2987.7	Semi standard non polar	33892256
Glucoconringiin,1TMS,isomer #3	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2966.7	Semi standard non polar	33892256
Glucoconringiin,1TMS,isomer #4	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2968.8	Semi standard non polar	33892256
Glucoconringiin,1TMS,isomer #5	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2967.6	Semi standard non polar	33892256
Glucoconringiin,1TMS,isomer #6	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3027.6	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3115.0	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #10	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2949.5	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2932.8	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2947.2	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2935.6	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2946.5	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2938.1	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3096.0	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3091.4	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3103.5	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3162.9	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #6	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2938.8	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #7	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2943.1	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #8	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2927.2	Semi standard non polar	33892256
Glucoconringiin,2TMS,isomer #9	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2938.3	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3006.1	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #10	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3036.6	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2891.4	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2865.5	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2866.7	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2883.4	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2874.0	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #16	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2859.6	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #17	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2880.8	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #18	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2882.6	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #19	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2866.7	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3005.2	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #20	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2870.9	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2998.7	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3021.2	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3032.7	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #6	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3012.4	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #7	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3033.6	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #8	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3014.5	Semi standard non polar	33892256
Glucoconringiin,3TMS,isomer #9	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3037.7	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2967.5	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #10	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2965.6	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2853.8	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2852.8	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2841.2	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2844.3	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2848.9	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2953.3	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2952.9	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2960.3	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2970.8	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #6	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2947.6	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #7	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2962.6	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #8	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2974.5	Semi standard non polar	33892256
Glucoconringiin,4TMS,isomer #9	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2971.6	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2933.1	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2946.2	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2933.4	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2943.1	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2927.0	Semi standard non polar	33892256
Glucoconringiin,5TMS,isomer #6	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Glucoconringiin,6TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2894.2	Semi standard non polar	33892256
Glucoconringiin,6TMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3389.1	Standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3407.8	Semi standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #2	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3194.5	Semi standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #3	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3198.7	Semi standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #4	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3205.1	Semi standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #5	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3199.5	Semi standard non polar	33892256
Glucoconringiin,1TBDMS,isomer #6	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3264.0	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3494.5	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #10	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3359.4	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3337.7	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3374.9	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3345.1	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3393.9	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3376.6	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3514.8	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3532.0	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3514.9	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #6	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3322.1	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #7	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3352.8	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #8	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3310.7	Semi standard non polar	33892256
Glucoconringiin,2TBDMS,isomer #9	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3363.6	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3618.3	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #10	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3662.0	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3506.8	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3476.4	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3490.3	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3492.8	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3528.2	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #16	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3476.4	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #17	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3484.6	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #18	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3523.5	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #19	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3504.3	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3658.4	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #20	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3508.9	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3602.3	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3645.2	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3653.8	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #6	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3636.2	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #7	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3656.3	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #8	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3643.9	Semi standard non polar	33892256
Glucoconringiin,3TBDMS,isomer #9	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3672.4	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #1	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3805.7	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #10	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3773.0	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #11	CC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3636.5	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #12	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3686.5	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #13	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3665.0	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #14	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3669.9	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #15	CC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3655.8	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #2	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3773.5	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #3	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3782.5	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #4	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3785.1	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #5	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3814.4	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #6	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3762.6	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #7	CC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3763.3	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #8	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3787.9	Semi standard non polar	33892256
Glucoconringiin,4TBDMS,isomer #9	CC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3782.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconringiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9507000000-fb9a56559dbd3881bdda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconringiin GC-MS (4 TMS) - 70eV, Positive	splash10-02ar-9721008000-19b70aa8e7c974d7ea4b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconringiin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconringiin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 10V, Positive-QTOF	splash10-00di-0339000000-43a9b06407012693731c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 20V, Positive-QTOF	splash10-03di-1491000000-83373452ddb32814d98f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 40V, Positive-QTOF	splash10-0bt9-9131000000-ece645ee4cedb0e2852b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 10V, Negative-QTOF	splash10-004i-3491000000-1d7c7f2102c11146f905	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 20V, Negative-QTOF	splash10-01ox-4910000000-27286e5907857fd8427d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 40V, Negative-QTOF	splash10-006x-4900000000-5232e995fa52456015d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 10V, Positive-QTOF	splash10-0006-0009000000-79a02241c77ccace18ac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 20V, Positive-QTOF	splash10-00dl-0029000000-e75cb61f1d5948c47038	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 40V, Positive-QTOF	splash10-000t-4920000000-7325012a79efdf0f048e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 10V, Negative-QTOF	splash10-0006-0029000000-407b5a3acf6fd35d31b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 20V, Negative-QTOF	splash10-002f-2297000000-3add6c36df5d7c2a17f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconringiin 40V, Negative-QTOF	splash10-05ot-9720000000-cb5b9f3fe8ef584fc205	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017776

KNApSAcK ID

C00001469

Chemspider ID

35014575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752365

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glucoconringiin (HMDB0038418)

MOL for HMDB0038418 (Glucoconringiin)

3D MOL for HMDB0038418 (Glucoconringiin)

3D SDF for HMDB0038418 (Glucoconringiin)

3D-SDF for HMDB0038418 (Glucoconringiin)

PDB for HMDB0038418 (Glucoconringiin)

3D PDB for HMDB0038418 (Glucoconringiin)

SMILES for HMDB0038418 (Glucoconringiin)

INCHI for HMDB0038418 (Glucoconringiin)

Structure for HMDB0038418 (Glucoconringiin)

3D Structure for HMDB0038418 (Glucoconringiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra