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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:23 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034045

Secondary Accession Numbers

HMDB34045

Metabolite Identification

Common Name

Glucocleomin

Description

Glucocleomin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucocleomin has been detected, but not quantified in, a few different foods, such as capers (Capparis spinosa), green vegetables, and herbs and spices. This could make glucocleomin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glucocleomin.

Structure

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

HMDB0034045
     RDKit          3D
Glucocleomin
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.1407   -2.9188    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -2.3728   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.0244   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -0.0869    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.6485   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.3363   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.3150    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    0.8652   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.3855   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    3.0647   -0.8686 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7229    3.4215    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    3.7890   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.5748   -2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.7442    1.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.7171    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    1.0303   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.3971   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.0201   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.0545   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.3296    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.0818   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.9385    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.3106    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.3519    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.7617    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.8613    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -3.1237    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -2.2449    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -3.0423   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -2.1422   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.4192    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.6913   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.6735    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.2708   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -2.1670   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.9075    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    4.4920   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.5411    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9124   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -1.6531   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -1.4426   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1682   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7173    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9474   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.5830    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    2.6241    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.7594    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.4657    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END


  Mrv0541 05061307312D          

 25 25  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -1.4289   -1.6500    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
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034045

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+

> <INCHI_KEY>
JEOJIKMFKHSAJU-NTUHNPAUSA-N

> <FORMULA>
C12H23NO10S2

> <MOLECULAR_WEIGHT>
405.442

> <EXACT_MASS>
405.076337341

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2153541538767

> <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}pentylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-3.3630130247474286

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.445872456901792

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5031070846275414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34942088368423174

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
85.40769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034045
     RDKit          3D
Glucocleomin
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.1407   -2.9188    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -2.3728   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.0244   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -0.0869    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.6485   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.3363   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.3150    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    0.8652   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.3855   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    3.0647   -0.8686 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7229    3.4215    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    3.7890   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.5748   -2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.7442    1.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.7171    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    1.0303   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.3971   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.0201   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.0545   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.3296    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.0818   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.9385    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.3106    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.3519    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.7617    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.8613    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -3.1237    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -2.2449    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -3.0423   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -2.1422   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.4192    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.6913   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.6735    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.2708   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -2.1670   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.9075    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    4.4920   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.5411    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9124   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -1.6531   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -1.4426   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1682   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7173    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9474   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.5830    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    2.6241    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.7594    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.4657    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.564  -6.724   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.231  -0.976   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.771  -3.644   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   12                                                       
CONECT    4    7   12                                                       
CONECT    5    6   14                                                       
CONECT    6    5    8   22                                                  
CONECT    7    4   13   24                                                  
CONECT    8    6    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   22   24                                                  
CONECT   12    2    3    4   18                                             
CONECT   13    7   23                                                       
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   25                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22    6   11                                                       
CONECT   23   13   25                                                       
CONECT   24    7   11                                                       
CONECT   25   19   20   21   23                                             
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0034045
HETATM    1  C1  UNL     1      -4.141  -2.919   0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.868  -2.373  -0.675  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.095  -1.024  -0.613  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.955  -0.087   0.144  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.053  -0.649  -1.976  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.766  -1.336  -0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.778  -0.315   0.133  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.877   0.865  -0.283  1.00  0.00           N  
HETATM    9  O2  UNL     1      -1.898   1.385  -0.970  1.00  0.00           O  
HETATM   10  S1  UNL     1      -2.166   3.065  -0.869  1.00  0.00           S  
HETATM   11  O3  UNL     1      -2.723   3.421   0.478  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.836   3.789  -0.998  1.00  0.00           O  
HETATM   13  O5  UNL     1      -3.252   3.575  -2.027  1.00  0.00           O  
HETATM   14  S2  UNL     1       0.729  -0.744   1.010  1.00  0.00           S  
HETATM   15  C7  UNL     1       1.836   0.717   1.143  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.240   1.030  -0.101  1.00  0.00           O  
HETATM   17  C8  UNL     1       3.283   0.397  -0.684  1.00  0.00           C  
HETATM   18  C9  UNL     1       2.893  -1.020  -1.034  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.810  -1.055  -1.910  1.00  0.00           O  
HETATM   20  C10 UNL     1       4.523   0.330   0.178  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.521   1.082  -0.434  1.00  0.00           O  
HETATM   22  C11 UNL     1       4.253   0.939   1.544  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.279   2.311   1.539  1.00  0.00           O  
HETATM   24  C12 UNL     1       2.962   0.352   2.061  1.00  0.00           C  
HETATM   25  O10 UNL     1       2.720   0.762   3.376  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.561  -3.861   0.815  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.239  -3.124   0.754  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.878  -2.245   1.500  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.226  -3.042  -1.255  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.807  -2.142  -1.227  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.469   0.419   1.002  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.466   0.691  -0.457  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.807  -0.674   0.603  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.401  -1.271  -2.386  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.339  -2.167  -0.721  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.958  -1.908   0.913  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.538   4.492  -1.773  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.265   1.541   1.652  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.545   0.912  -1.644  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.780  -1.653  -0.159  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.768  -1.443  -1.612  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.093  -1.168  -2.848  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.860  -0.717   0.283  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.568   0.947  -1.411  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.082   0.583   2.208  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.962   2.624   0.656  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.089  -0.759   2.020  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.032   1.466   3.426  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5    6
CONECT    4   31   32   33
CONECT    5   34
CONECT    6    7   35   36
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   37
CONECT   14   15
CONECT   15   16   24   38
CONECT   16   17
CONECT   17   18   20   39
CONECT   18   19   40   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
END

HMDB0034045
     RDKit          3D
Glucocleomin
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.1407   -2.9188    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -2.3728   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.0244   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -0.0869    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.6485   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.3363   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.3150    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    0.8652   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.3855   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    3.0647   -0.8686 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7229    3.4215    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    3.7890   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.5748   -2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.7442    1.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.7171    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    1.0303   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.3971   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.0201   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.0545   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.3296    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.0818   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.9385    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.3106    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.3519    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.7617    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.8613    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -3.1237    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -2.2449    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -3.0423   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -2.1422   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.4192    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    0.6913   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.6735    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.2708   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -2.1670   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -1.9075    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    4.4920   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.5411    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9124   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -1.6531   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -1.4426   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1682   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7173    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9474   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.5830    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    2.6241    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.7594    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.4657    3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  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)pentanimidate], 9ci	HMDB
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonate	Generator
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonate	Generator
{[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₂₃NO₁₀S₂

Average Molecular Weight

405.442

Monoisotopic Molecular Weight

405.076337341

IUPAC Name

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

Traditional Name

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

CAS Registry Number

36286-64-3

SMILES

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

InChI Identifier

InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+

InChI Key

JEOJIKMFKHSAJU-NTUHNPAUSA-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: HMDB0034045)
Cytoplasm (HMDB: HMDB0034045)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034045)

Source

Exogenous

Food

Food (HMDB: HMDB0034045)

Herb and spice

Spice

Capers (FooDB: FOOD00039)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034045)

Not Available

Nutrient (HMDB: HMDB0034045)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.5 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.35	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	8	ChemAxon
Refractivity	85.41 m³·mol⁻¹	ChemAxon
Polarizability	38.22 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]+	190.704	30932474
DeepCCS	[M-H]-	188.346	30932474
DeepCCS	[M-2H]-	221.644	30932474
DeepCCS	[M+Na]+	196.963	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucocleomin	CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	4899.0	Standard polar	33892256
Glucocleomin	CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2444.5	Standard non polar	33892256
Glucocleomin	CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3235.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucocleomin,1TMS,isomer #1	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3267.9	Semi standard non polar	33892256
Glucocleomin,1TMS,isomer #2	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3122.0	Semi standard non polar	33892256
Glucocleomin,1TMS,isomer #3	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3105.8	Semi standard non polar	33892256
Glucocleomin,1TMS,isomer #4	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3109.5	Semi standard non polar	33892256
Glucocleomin,1TMS,isomer #5	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3104.4	Semi standard non polar	33892256
Glucocleomin,1TMS,isomer #6	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3167.7	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #1	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3195.5	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #10	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3077.2	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #11	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3050.7	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #12	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3064.3	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #13	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3058.7	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #14	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3058.4	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #15	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3055.6	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #2	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3179.2	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #3	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3174.1	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #4	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3183.2	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #5	CCC(C)(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3233.0	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #6	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3054.6	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #7	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3061.7	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #8	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3040.7	Semi standard non polar	33892256
Glucocleomin,2TMS,isomer #9	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3060.7	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #1	CCC(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	3073.5	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #10	CCC(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	3093.9	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #11	CCC(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	2986.0	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #12	CCC(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	2959.5	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #13	CCC(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	2966.5	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #14	CCC(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	2981.1	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #15	CCC(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	2973.9	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #16	CCC(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	2957.8	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #17	CCC(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	2984.1	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #18	CCC(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	2980.7	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #19	CCC(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	2967.9	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #2	CCC(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	3080.8	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #20	CCC(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	2969.2	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #3	CCC(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	3066.7	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #4	CCC(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	3077.8	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #5	CCC(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	3099.4	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #6	CCC(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	3079.0	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #7	CCC(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	3090.5	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #8	CCC(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	3084.3	Semi standard non polar	33892256
Glucocleomin,3TMS,isomer #9	CCC(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	3093.3	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #1	CCC(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	3040.3	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #10	CCC(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	3011.4	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #11	CCC(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	2947.4	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #12	CCC(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	2943.4	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #13	CCC(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	2929.3	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #14	CCC(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	2932.0	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #15	CCC(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	2935.2	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #2	CCC(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	3019.9	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #3	CCC(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	3016.8	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #4	CCC(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	3030.3	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #5	CCC(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	3034.6	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #6	CCC(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	3009.2	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #7	CCC(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	3022.2	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #8	CCC(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	3024.7	Semi standard non polar	33892256
Glucocleomin,4TMS,isomer #9	CCC(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	3023.9	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #1	CCC(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	2995.2	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #2	CCC(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	3005.4	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #3	CCC(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	2990.8	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #4	CCC(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	2995.6	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #5	CCC(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	2977.0	Semi standard non polar	33892256
Glucocleomin,5TMS,isomer #6	CCC(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	2901.4	Semi standard non polar	33892256
Glucocleomin,6TMS,isomer #1	CCC(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	2948.0	Semi standard non polar	33892256
Glucocleomin,6TMS,isomer #1	CCC(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	3475.8	Standard non polar	33892256
Glucocleomin,1TBDMS,isomer #1	CCC(C)(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3489.8	Semi standard non polar	33892256
Glucocleomin,1TBDMS,isomer #2	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3331.6	Semi standard non polar	33892256
Glucocleomin,1TBDMS,isomer #3	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3343.0	Semi standard non polar	33892256
Glucocleomin,1TBDMS,isomer #4	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3356.9	Semi standard non polar	33892256
Glucocleomin,1TBDMS,isomer #5	CCC(C)(O)C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3344.3	Semi standard non polar	33892256
Glucocleomin,1TBDMS,isomer #6	CCC(C)(O)C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3398.0	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #1	CCC(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	3576.9	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #10	CCC(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	3481.5	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #11	CCC(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	3460.5	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #12	CCC(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	3490.1	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #13	CCC(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	3469.4	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #14	CCC(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	3500.6	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #15	CCC(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	3494.5	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #2	CCC(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	3592.3	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #3	CCC(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	3610.2	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #4	CCC(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	3595.6	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #5	CCC(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	3650.4	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #6	CCC(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	3434.0	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #7	CCC(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	3467.5	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #8	CCC(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	3423.6	Semi standard non polar	33892256
Glucocleomin,2TBDMS,isomer #9	CCC(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	3482.7	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #1	CCC(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	3692.2	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #10	CCC(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	3733.1	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #11	CCC(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	3610.5	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #12	CCC(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	3578.2	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #13	CCC(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	3593.6	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #14	CCC(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	3596.4	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #15	CCC(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	3634.2	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #16	CCC(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	3577.3	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #17	CCC(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	3597.1	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #18	CCC(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	3630.7	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #19	CCC(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	3611.8	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #2	CCC(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	3731.3	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #20	CCC(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	3613.5	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #3	CCC(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	3676.6	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #4	CCC(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	3723.0	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #5	CCC(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	3724.2	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #6	CCC(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	3708.7	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #7	CCC(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	3728.5	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #8	CCC(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	3713.4	Semi standard non polar	33892256
Glucocleomin,3TBDMS,isomer #9	CCC(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	3742.6	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #1	CCC(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	3876.8	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #10	CCC(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	3844.9	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #11	CCC(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	3734.1	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #12	CCC(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	3783.9	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #13	CCC(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	3764.1	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #14	CCC(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	3766.3	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #15	CCC(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	3756.2	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #2	CCC(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	3850.0	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #3	CCC(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	3858.0	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #4	CCC(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	3857.6	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #5	CCC(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	3887.2	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #6	CCC(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	3838.1	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #7	CCC(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	3840.6	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #8	CCC(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	3860.5	Semi standard non polar	33892256
Glucocleomin,4TBDMS,isomer #9	CCC(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	3855.9	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 - Glucocleomin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9406000000-05c703b00107958451d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocleomin GC-MS (4 TMS) - 70eV, Positive	splash10-0059-3252009000-941f0904042fea5fcde3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocleomin 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 - Glucocleomin 10V, Positive-QTOF	splash10-052s-1659300000-6c741faa9fa30a8a36f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 20V, Positive-QTOF	splash10-01tc-1590000000-8db44b05f4ccbbc2c2bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 40V, Positive-QTOF	splash10-0a4u-9110000000-4ffaefb9813275e627d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 10V, Negative-QTOF	splash10-0fdx-3291000000-d6837ec50f3977a48409	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 20V, Negative-QTOF	splash10-0c00-5950000000-8766a16f0053c28908dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 40V, Negative-QTOF	splash10-0c0r-6930000000-ab5273ea39094e6447b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 10V, Negative-QTOF	splash10-0udi-0010900000-c5b886954315e175cb8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 20V, Negative-QTOF	splash10-0udl-2493400000-84bdd5271cfaf1f1869f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 40V, Negative-QTOF	splash10-0a4s-9510000000-16fe7986c66b284a5338	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 10V, Positive-QTOF	splash10-0a4i-0001900000-a0670071a368e9bee72e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 20V, Positive-QTOF	splash10-0a4r-0129600000-06d02e23cfca8eefed11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocleomin 40V, Positive-QTOF	splash10-0a4i-8392000000-80b9b51025537ee8ee40	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB012287

KNApSAcK ID

C00001467

Chemspider ID

35013692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751515

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Glucocleomin (HMDB0034045)

MOL for HMDB0034045 (Glucocleomin)

3D MOL for HMDB0034045 (Glucocleomin)

3D SDF for HMDB0034045 (Glucocleomin)

3D-SDF for HMDB0034045 (Glucocleomin)

PDB for HMDB0034045 (Glucocleomin)

3D PDB for HMDB0034045 (Glucocleomin)

SMILES for HMDB0034045 (Glucocleomin)

INCHI for HMDB0034045 (Glucocleomin)

Structure for HMDB0034045 (Glucocleomin)

3D Structure for HMDB0034045 (Glucocleomin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra