Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:07 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038419

Secondary Accession Numbers

HMDB38419

Metabolite Identification

Common Name

Glucotropaeolin

Description

Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers.

Structure

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


  Mrv1652307102016562D          

 26 27  0  0  0  0            999 V2000
 9999.0443 9998.3701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7590 9998.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7590 9999.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4754 9998.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.1896 9998.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6141 9997.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9039 9998.3701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.614110000.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1839 9998.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3187 9997.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4931 9997.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6202 9998.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.899110001.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.183910000.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.614110000.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8997 9999.6079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8997 9998.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6141 9998.3705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.3286 9998.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3286 9999.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.904810000.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.190310001.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.475910000.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.475810000.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1902 9999.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.904810000.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19  1  1  1  0  0  0
 18  6  1  6  0  0  0
 15  8  1  1  0  0  0
 17  9  1  1  0  0  0
 16 14  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  3 24  1  0  0  0  0
M  END

HMDB0038419
     RDKit          3D
Glucotropaeolin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.4156   -3.8885   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -3.3529   -1.3537 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5889   -4.0553   -2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -3.6063   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.7139   -1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -1.1899   -1.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.5966   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.4629    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6331    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.9599    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.9638    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    2.6600    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.3245    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    0.3384    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    0.0407   -1.8137 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.5032   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5213    1.0853   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.0878    0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749    2.0514   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    1.6914   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.3063    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3731   -0.6487    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.2464   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9129   -1.0484   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.7999    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8313   -0.6222    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -2.7305   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3812    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.1302    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.2639    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    4.0065    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    3.4059    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.0561    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.7079    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    1.1539    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.4139    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.0203    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    3.0787   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    2.5082   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.3954   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.6162    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -2.3013   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.7399   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6042    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1020    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  9  1  0
 25 16  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  1
 18 36  1  1
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
 25 44  1  1
 26 45  1  0
M  END


  Mrv1652307102016562D          

 26 27  0  0  0  0            999 V2000
 9999.0443 9998.3701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7590 9998.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7590 9999.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4754 9998.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.1896 9998.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6141 9997.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9039 9998.3701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.614110000.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1839 9998.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3187 9997.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4931 9997.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6202 9998.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.899110001.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.183910000.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.614110000.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8997 9999.6079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8997 9998.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6141 9998.3705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.3286 9998.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3286 9999.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.904810000.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.190310001.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.475910000.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.475810000.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1902 9999.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.904810000.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19  1  1  1  0  0  0
 18  6  1  6  0  0  0
 15  8  1  1  0  0  0
 17  9  1  1  0  0  0
 16 14  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038419

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
QQGLQYQXUKHWPX-BXLHIMNRSA-N

> <FORMULA>
C14H19NO9S2

> <MOLECULAR_WEIGHT>
409.42

> <EXACT_MASS>
409.050123544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39366554512208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.1860445042563748

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44714629331478

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5138637366522962

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40716680673097827

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
90.147

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038419
     RDKit          3D
Glucotropaeolin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.4156   -3.8885   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -3.3529   -1.3537 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5889   -4.0553   -2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -3.6063   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.7139   -1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -1.1899   -1.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.5966   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.4629    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6331    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.9599    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.9638    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    2.6600    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.3245    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    0.3384    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    0.0407   -1.8137 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.5032   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5213    1.0853   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.0878    0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749    2.0514   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    1.6914   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.3063    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3731   -0.6487    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.2464   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9129   -1.0484   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.7999    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8313   -0.6222    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -2.7305   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3812    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.1302    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.2639    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    4.0065    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    3.4059    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.0561    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.7079    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    1.1539    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.4139    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.0203    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    3.0787   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    2.5082   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.3954   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.6162    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -2.3013   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.7399   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6042    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1020    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  9  1  0
 25 16  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  1
 18 36  1  1
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
 25 44  1  1
 26 45  1  0
M  END

HEADER    PROTEIN                                 10-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-20         0                                  
HETATM    1  S   UNK     0    8664.8838663.624   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0    8666.2178664.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.2178665.936   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8667.5548663.624   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0    8668.8878664.393   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.2138662.083   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0    8670.2218663.624   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0    8662.2138668.248   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8659.5438663.624   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8670.9958662.289   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8669.4548662.289   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8671.5588664.393   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8660.8788669.018   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8659.5438666.706   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8662.2138666.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8660.8798665.935   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.8798664.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.2138663.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.5478664.395   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8663.5478665.935   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8670.2228668.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.8898669.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8667.5558668.247   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8667.5558666.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.8888665.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.2228666.707   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   24                                                       
CONECT    4    2    5                                                       
CONECT    5    4    7                                                       
CONECT    6   18                                                            
CONECT    7    5   10   11   12                                             
CONECT    8   13   15                                                       
CONECT    9   17                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   16                                                            
CONECT   15   16   20    8                                                  
CONECT   16   15   17   14                                                  
CONECT   17   16   18    9                                                  
CONECT   18   17   19    6                                                  
CONECT   19   18   20    1                                                  
CONECT   20   15   19                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25    3                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0038419
HETATM    1  O1  UNL     1      -2.416  -3.889  -0.568  1.00  0.00           O  
HETATM    2  S1  UNL     1      -3.603  -3.353  -1.354  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.589  -4.055  -2.682  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.039  -3.606  -0.566  1.00  0.00           O  
HETATM    5  O4  UNL     1      -3.299  -1.714  -1.642  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.108  -1.190  -1.992  1.00  0.00           N  
HETATM    7  C1  UNL     1      -1.261  -0.597  -1.211  1.00  0.00           C  
HETATM    8  C2  UNL     1      -1.602  -0.463   0.210  1.00  0.00           C  
HETATM    9  C3  UNL     1      -2.608   0.633   0.379  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.275   1.960   0.318  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.227   2.964   0.495  1.00  0.00           C  
HETATM   12  C6  UNL     1      -4.548   2.660   0.739  1.00  0.00           C  
HETATM   13  C7  UNL     1      -4.882   1.325   0.800  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.947   0.338   0.626  1.00  0.00           C  
HETATM   15  S2  UNL     1       0.290   0.041  -1.814  1.00  0.00           S  
HETATM   16  C9  UNL     1       1.334   0.503  -0.414  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.521   1.085  -0.868  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.499   1.088   0.133  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.575   2.051  -0.246  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.163   1.691  -1.454  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.108  -0.306   0.262  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.373  -0.649   1.568  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.038  -1.246  -0.309  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.913  -1.048  -1.685  1.00  0.00           O  
HETATM   25  C14 UNL     1       1.708  -0.800   0.312  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.831  -0.622   1.671  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.332  -2.731  -0.190  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.053  -1.381   0.641  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.712  -0.130   0.775  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.264   2.264   0.129  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.936   4.007   0.443  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.313   3.406   0.881  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.914   1.056   0.990  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.224  -0.708   0.685  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.791   1.154   0.285  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.041   1.414   1.095  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.394   2.020   0.528  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.198   3.079  -0.239  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.279   2.508  -2.007  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.024  -0.395  -0.370  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.283  -1.616   1.753  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.262  -2.301  -0.060  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.402  -1.740  -2.203  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.996  -1.604   0.049  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.126  -1.102   2.155  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   27
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   15
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
CONECT   15   16
CONECT   16   17   25   35
CONECT   17   18
CONECT   18   19   21   36
CONECT   19   20   37   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   25   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   45
END

HMDB0038419
     RDKit          3D
Glucotropaeolin
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.4156   -3.8885   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -3.3529   -1.3537 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5889   -4.0553   -2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -3.6063   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.7139   -1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -1.1899   -1.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.5966   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.4629    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6331    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.9599    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.9638    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    2.6600    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.3245    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    0.3384    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    0.0407   -1.8137 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.5032   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5213    1.0853   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.0878    0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749    2.0514   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    1.6914   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.3063    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3731   -0.6487    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.2464   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9129   -1.0484   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.7999    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8313   -0.6222    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -2.7305   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3812    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.1302    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.2639    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    4.0065    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    3.4059    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    1.0561    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.7079    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    1.1539    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.4139    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.0203    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    3.0787   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    2.5082   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.3954   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.6162    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -2.3013   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.7399   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6042    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1020    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  9  1  0
 25 16  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  1
 18 36  1  1
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
 25 44  1  1
 26 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzyl glucosinolate	HMDB
Benzylglucosinolate	HMDB
Glucotropeolin	HMDB
Tropaeolin	HMDB
Glucotropaeolin	MeSH

Chemical Formula

C₁₄H₁₉NO₉S₂

Average Molecular Weight

409.42

Monoisotopic Molecular Weight

409.050123544

IUPAC Name

{[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid

CAS Registry Number

499-26-3

SMILES

OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1

InChI Key

QQGLQYQXUKHWPX-BXLHIMNRSA-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
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfenyl compound
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038419)
Cytoplasm (HMDB: HMDB0038419)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038419)

Source

Exogenous

Exogenous (HMDB: HMDB0038419)

Food

Food (HMDB: HMDB0038419)

Vegetable

Leaf vegetable

Garden cress (FooDB: FOOD00099)
Green vegetables (FooDB: FOOD00872)

Root vegetable

Radish (FooDB: FOOD00153)

Other vegetable

Horseradish tree (FooDB: FOOD00379)

Cabbage

White cabbage (FooDB: FOOD00887)
Cabbage (FooDB: FOOD00851)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)
White mustard (FooDB: FOOD00413)

Herb

Watercress (FooDB: FOOD00158)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Endogenous

Plant

Plant (HMDB: HMDB0038419)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038419)

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	4.31 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	38.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	182.446	30932474
DeepCCS	[M-H]-	180.05	30932474
DeepCCS	[M-2H]-	213.607	30932474
DeepCCS	[M+Na]+	189.165	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.18 minutes	32390414
Predicted by Siyang on May 30, 2022	11.497 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	113.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1566.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	395.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	163.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	748.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	383.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1280.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	172.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucotropaeolin	OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	5367.9	Standard polar	33892256
Glucotropaeolin	OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	2604.2	Standard non polar	33892256
Glucotropaeolin	OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	3408.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucotropaeolin,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3153.6	Semi standard non polar	33892256
Glucotropaeolin,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3160.5	Semi standard non polar	33892256
Glucotropaeolin,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O	3150.2	Semi standard non polar	33892256
Glucotropaeolin,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O	3142.5	Semi standard non polar	33892256
Glucotropaeolin,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3185.3	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3090.9	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O	3078.5	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3088.0	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3085.1	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3085.3	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@@H]1CO	3079.1	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O	3099.3	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3105.7	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3086.5	Semi standard non polar	33892256
Glucotropaeolin,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	3097.4	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3085.8	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3063.9	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3065.4	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3097.8	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3072.6	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3057.1	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C	3093.8	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@@H]1CO	3058.3	Semi standard non polar	33892256
Glucotropaeolin,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	3073.7	Semi standard non polar	33892256
Glucotropaeolin,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3095.6	Semi standard non polar	33892256
Glucotropaeolin,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3069.9	Semi standard non polar	33892256
Glucotropaeolin,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3060.5	Semi standard non polar	33892256
Glucotropaeolin,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
Glucotropaeolin,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	3069.1	Semi standard non polar	33892256
Glucotropaeolin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3076.1	Semi standard non polar	33892256
Glucotropaeolin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3481.8	Standard non polar	33892256
Glucotropaeolin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3388.9	Semi standard non polar	33892256
Glucotropaeolin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3392.6	Semi standard non polar	33892256
Glucotropaeolin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O	3386.2	Semi standard non polar	33892256
Glucotropaeolin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O	3372.9	Semi standard non polar	33892256
Glucotropaeolin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3413.6	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3523.2	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3517.9	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3522.1	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3507.9	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3540.4	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@@H]1CO	3492.8	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O	3521.4	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3546.0	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3502.6	Semi standard non polar	33892256
Glucotropaeolin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	3537.7	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3646.3	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3639.9	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3620.9	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3683.5	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3649.3	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3672.9	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3665.8	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	3628.0	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3634.2	Semi standard non polar	33892256
Glucotropaeolin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	3651.5	Semi standard non polar	33892256
Glucotropaeolin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3772.7	Semi standard non polar	33892256
Glucotropaeolin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3802.1	Semi standard non polar	33892256
Glucotropaeolin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3782.2	Semi standard non polar	33892256
Glucotropaeolin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3799.0	Semi standard non polar	33892256
Glucotropaeolin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	3765.6	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 - Glucotropaeolin 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 - Glucotropaeolin 10V, Positive-QTOF	splash10-03di-0001900000-adc44fe10a1a294c120e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucotropaeolin 20V, Positive-QTOF	splash10-03dl-0229500000-3942a649a42acdfe1799	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucotropaeolin 40V, Positive-QTOF	splash10-00kf-6931000000-d797884b687eeca9827f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucotropaeolin 10V, Negative-QTOF	splash10-0a4i-0200900000-58fe39d26b0e9b56c754	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucotropaeolin 20V, Negative-QTOF	splash10-08g1-3985300000-a0a9dc46822b16e6fe12	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucotropaeolin 40V, Negative-QTOF	splash10-03di-4910000000-ae041d07a06fec99f1c7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glucotropaeolin

METLIN ID

Not Available

PubChem Compound

9548605

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 Glucotropaeolin (HMDB0038419)

MOL for HMDB0038419 (Glucotropaeolin)

3D MOL for HMDB0038419 (Glucotropaeolin)

3D SDF for HMDB0038419 (Glucotropaeolin)

3D-SDF for HMDB0038419 (Glucotropaeolin)

PDB for HMDB0038419 (Glucotropaeolin)

3D PDB for HMDB0038419 (Glucotropaeolin)

SMILES for HMDB0038419 (Glucotropaeolin)

INCHI for HMDB0038419 (Glucotropaeolin)

Structure for HMDB0038419 (Glucotropaeolin)

3D Structure for HMDB0038419 (Glucotropaeolin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra