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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:40 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030243

Secondary Accession Numbers

HMDB30243

Metabolite Identification

Common Name

Glucobrassicin

Description

Glucobrassicin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucobrassicin is a bitter tasting compound. Glucobrassicin is found, on average, in the highest concentration within a few different foods, such as brussel sprouts (Brassica oleracea var. gemmifera), broccolis (Brassica oleracea var. italica), and cauliflowers (Brassica oleracea var. botrytis). Glucobrassicin has also been detected, but not quantified in, several different foods, such as mexican oreganos (Lippia graveolens), ryes (Secale cereale), mustard spinaches (Brassica perviridis), shallots (Allium ascalonicum), and pasta. This could make glucobrassicin a potential biomarker for the consumption of these foods. Glucobrassicin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Glucobrassicin.

Structure

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


  Mrv1652309042000372D          

 29 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -2.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END

HMDB0030243
     RDKit          3D
Glucobrassicin
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.7143    3.0864   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.1589    0.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4795    3.3169    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    4.5245    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    1.7374    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7846    1.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.3145    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.7211   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.5003   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3014   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.8059   -2.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.2935   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.1481   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -2.2193   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -2.4319    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.5799    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.4964   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.4116    1.8701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.6750    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.6736    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.3595   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.8396    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.1726   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.1105    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.1076   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.1548    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    1.1382   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.7437    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.0115    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    5.0488    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.3693   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.2375   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.1946   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.2060   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -1.0284   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -2.9251   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.2882    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.7492    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.1846   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.1107   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -3.4556   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.1758    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -2.6257   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -1.9580    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -0.2615   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    0.0205    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    2.0069    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.7831    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.9292    2.5599 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END


  Mrv1652309042000372D          

 29 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -2.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030243

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+

> <INCHI_KEY>
DNDNWOWHUWNBCK-LDADJPATSA-N

> <FORMULA>
C16H20N2O9S2

> <MOLECULAR_WEIGHT>
448.468

> <EXACT_MASS>
448.061021628

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44228011335246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.035592896571313

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44613996438503

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.434571872015419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29475930802833805

> <JCHEM_POLAR_SURFACE_AREA>
181.89999999999998

> <JCHEM_REFRACTIVITY>
101.23349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030243
     RDKit          3D
Glucobrassicin
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.7143    3.0864   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.1589    0.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4795    3.3169    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    4.5245    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    1.7374    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7846    1.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.3145    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.7211   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.5003   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3014   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.8059   -2.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.2935   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.1481   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -2.2193   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -2.4319    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.5799    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.4964   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.4116    1.8701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.6750    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.6736    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.3595   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.8396    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.1726   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.1105    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.1076   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.1548    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    1.1382   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.7437    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.0115    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    5.0488    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.3693   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.2375   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.1946   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.2060   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -1.0284   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -2.9251   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.2882    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.7492    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.1846   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.1107   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -3.4556   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.1758    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -2.6257   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -1.9580    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -0.2615   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    0.0205    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    2.0069    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.7831    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.9292    2.5599 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.296  -5.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.772  -4.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.278  -4.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.754  -2.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.723  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.217  -1.836   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.204  -2.477   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       6.326  -7.055   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.308  -5.270   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.260  -2.340   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.199  -0.052   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.812  -0.622   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.477  -2.683   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.363  -0.508   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.741  -3.301   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       4.187  -0.692   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0      -0.332  -1.653   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    8   12                                                       
CONECT    6    8   17                                                       
CONECT    7   11   19                                                       
CONECT    8    5    6    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    4    9   17                                                  
CONECT   11    7   13   26                                                  
CONECT   12    5   18   28                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   26   28                                                  
CONECT   17    6   10                                                       
CONECT   18   12   27                                                       
CONECT   19    7                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   29                                                            
CONECT   24   29                                                            
CONECT   25   29                                                            
CONECT   26   11   16                                                       
CONECT   27   18   29                                                       
CONECT   28   12   16                                                       
CONECT   29   23   24   25   27                                             
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0030243
HETATM    1  O1  UNL     1       4.714   3.086  -0.431  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.719   3.159   0.694  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.479   3.317   1.969  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.748   4.524   0.503  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.752   1.737   0.705  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.594   1.785   1.417  1.00  0.00           N  
HETATM    7  C1  UNL     1       0.516   1.314   0.919  1.00  0.00           C  
HETATM    8  C2  UNL     1       0.533   0.721  -0.428  1.00  0.00           C  
HETATM    9  C3  UNL     1       1.847   0.500  -1.024  1.00  0.00           C  
HETATM   10  C4  UNL     1       2.422   1.301  -1.991  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.640   0.806  -2.320  1.00  0.00           N  
HETATM   12  C5  UNL     1       3.890  -0.294  -1.606  1.00  0.00           C  
HETATM   13  C6  UNL     1       4.970  -1.148  -1.574  1.00  0.00           C  
HETATM   14  C7  UNL     1       4.927  -2.219  -0.710  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.831  -2.432   0.103  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.746  -1.580   0.076  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.777  -0.496  -0.791  1.00  0.00           C  
HETATM   18  S2  UNL     1      -1.024   1.412   1.870  1.00  0.00           S  
HETATM   19  C11 UNL     1      -2.342   0.675   0.867  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.058  -0.674   0.747  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.911  -1.360  -0.084  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.638  -2.840   0.110  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.332  -3.173  -0.198  1.00  0.00           O  
HETATM   24  C14 UNL     1      -4.360  -1.110   0.146  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.988  -1.108  -1.121  1.00  0.00           O  
HETATM   26  C15 UNL     1      -4.705   0.155   0.830  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.066   1.138  -0.117  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.638   0.744   1.692  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.386  -0.012   2.838  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.688   5.049   1.347  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.126   1.369  -1.062  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.062  -0.238  -0.348  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.009   2.195  -2.447  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.307   1.206  -3.026  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.851  -1.028  -2.187  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.763  -2.925  -0.650  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.835  -3.288   0.771  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.878  -1.749   0.719  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.465   1.185  -0.099  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.618  -1.111  -1.132  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.292  -3.456  -0.571  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.870  -3.176   1.135  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.010  -2.626  -0.975  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.852  -1.958   0.695  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.848  -0.262  -1.598  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.616   0.021   1.462  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.209   2.007   0.370  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.885   1.783   1.942  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.139  -0.929   2.560  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   30
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   18
CONECT    8    9   31   32
CONECT    9   10   10   17
CONECT   10   11   33
CONECT   11   12   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   18   19
CONECT   19   20   28   39
CONECT   20   21
CONECT   21   22   24   40
CONECT   22   23   41   42
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   48
CONECT   29   49
END

HMDB0030243
     RDKit          3D
Glucobrassicin
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.7143    3.0864   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.1589    0.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4795    3.3169    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    4.5245    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    1.7374    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7846    1.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.3145    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.7211   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.5003   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3014   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.8059   -2.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -0.2935   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -1.1481   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -2.2193   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -2.4319    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.5799    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.4964   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.4116    1.8701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.6750    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.6736    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.3595   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.8396    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.1726   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.1105    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.1076   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.1548    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    1.1382   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.7437    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.0115    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    5.0488    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.3693   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.2375   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.1946   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.2060   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -1.0284   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -2.9251   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.2882    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.7492    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.1846   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.1107   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -3.4556   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.1758    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -2.6257   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -1.9580    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -0.2615   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    0.0205    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    2.0069    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.7831    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.9292    2.5599 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Indolylmethylglucosinolate	HMDB, MeSH
Glucobrassicine	HMDB
indol-3-Ylmethyl glucosinolate	MeSH

Chemical Formula

C₁₆H₂₀N₂O₉S₂

Average Molecular Weight

448.468

Monoisotopic Molecular Weight

448.061021628

IUPAC Name

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

Traditional Name

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

CAS Registry Number

4356-52-9

SMILES

OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+

InChI Key

DNDNWOWHUWNBCK-LDADJPATSA-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
3-alkylindole
Indole
Indole or derivatives
Oxane
Benzenoid
Substituted pyrrole
Monothioacetal
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Secondary alcohol
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Sulfenyl compound
Organosulfur compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030243)
Cytoplasm (HMDB: HMDB0030243)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030243)

Source

Endogenous

Endogenous (HMDB: HMDB0030243)

Plant

Plant (HMDB: HMDB0030243)

Exogenous

Food

Food (HMDB: HMDB0030243)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Condiment

Mustard (FooDB: FOOD00654)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Exogenous (HMDB: HMDB0030243)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (PathBank: SMP0002445)

Role

Biological role

Quinone-reductase inducer (HMDB: HMDB0030243)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 150 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	220600 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.23 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	227.346	30932474
DeepCCS	[M+Na]+	203.512	30932474
AllCCS	[M+H]+	197.2	32859911
AllCCS	[M+H-H2O]+	195.0	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.8	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.6	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.	4.13 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2878 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1720.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	372.6 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	364.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	705.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	382.6 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	1345.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	402.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.3 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	227.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucobrassicin	OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O	5898.3	Standard polar	33892256
Glucobrassicin	OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O	2630.1	Standard non polar	33892256
Glucobrassicin	OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O	4259.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucobrassicin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O	4052.1	Semi standard non polar	33892256
Glucobrassicin,1TMS,isomer #2	C[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	4016.6	Semi standard non polar	33892256
Glucobrassicin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C1O	3997.7	Semi standard non polar	33892256
Glucobrassicin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O	4018.3	Semi standard non polar	33892256
Glucobrassicin,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=C[NH]C2=CC=CC=C12)SC1OC(CO)C(O)C(O)C1O	4116.6	Semi standard non polar	33892256
Glucobrassicin,1TMS,isomer #6	C[Si](C)(C)N1C=C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C2=CC=CC=C21	4030.3	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3907.1	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3893.0	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3945.1	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #12	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C1O	3899.3	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3975.3	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O	3922.1	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #15	C[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CN([Si](C)(C)C)C2=CC=CC=C12)SC1OC(CO)C(O)C(O)C1O	4003.1	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3905.3	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3916.2	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	4000.2	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O	3935.5	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3888.7	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #7	C[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3898.6	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #8	C[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3981.0	Semi standard non polar	33892256
Glucobrassicin,2TMS,isomer #9	C[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3921.8	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3820.5	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3899.7	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3820.9	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3862.6	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3820.0	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #14	C[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3861.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #15	C[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3835.1	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #16	C[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3897.1	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3866.6	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3838.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #19	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3873.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3805.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3886.7	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3858.8	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3833.3	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3817.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3853.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3844.2	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3858.0	Semi standard non polar	33892256
Glucobrassicin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3841.9	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3771.3	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3809.7	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3787.1	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3779.4	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3806.4	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #14	C[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3805.2	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3812.4	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3790.5	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3785.7	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3781.6	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3770.1	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3809.4	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3789.1	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3783.3	Semi standard non polar	33892256
Glucobrassicin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3808.5	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3861.8	Standard non polar	33892256
Glucobrassicin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3746.5	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3559.0	Standard non polar	33892256
Glucobrassicin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3778.8	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3930.8	Standard non polar	33892256
Glucobrassicin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3765.0	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3961.3	Standard non polar	33892256
Glucobrassicin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3783.6	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3916.9	Standard non polar	33892256
Glucobrassicin,5TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3756.7	Semi standard non polar	33892256
Glucobrassicin,5TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3869.8	Standard non polar	33892256
Glucobrassicin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3726.5	Semi standard non polar	33892256
Glucobrassicin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3925.4	Standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O	4295.7	Semi standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	4285.4	Semi standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C1O	4264.0	Semi standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O	4283.8	Semi standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=C[NH]C2=CC=CC=C12)SC1OC(CO)C(O)C(O)C1O	4353.1	Semi standard non polar	33892256
Glucobrassicin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=C(C/C(=N\OS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C2=CC=CC=C21	4284.6	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4411.7	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4426.5	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4434.0	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C1O	4376.6	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4454.7	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O	4396.7	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)SC1OC(CO)C(O)C(O)C1O	4452.9	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4412.0	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4420.0	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4453.4	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O	4394.4	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4409.0	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4428.0	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4464.3	Semi standard non polar	33892256
Glucobrassicin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	4403.3	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4503.6	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4493.0	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4499.6	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4521.7	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4457.5	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4518.2	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4462.4	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4508.4	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4521.7	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4464.5	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4478.1	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4493.1	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4498.5	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4531.5	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4460.1	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4517.8	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4508.7	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4456.3	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=C[NH]C3=CC=CC=C23)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4534.8	Semi standard non polar	33892256
Glucobrassicin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4468.6	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 - Glucobrassicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9803400000-5780fef230bb0579eb03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucobrassicin GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-3962038000-866ed4459356cdab81b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucobrassicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucobrassicin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-b65c20894fd7bebf4975	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-a638b0c9711619390857	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-18a45c4a14ab1623b4c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-2c6defe07f0424391ff8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-8f9b73131d7ad5e9ffc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9010100000-9e24bf87eacf9fab447d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-42bec04e55256f3d644e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9000000000-23f70d1ab75b41bb1737	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-0000900000-0729cb0d0eabee7ac62a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-0000900000-9ba5439d42050658ce10	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-8000900000-72813133542f3f30c006	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-2000900000-b077c107ece5047e8384	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucobrassicin LC-ESI-ITFT , negative-QTOF	splash10-0002-9010300000-417cc0a1a594a6ea4504	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 10V, Positive-QTOF	splash10-000t-0940700000-667fecebc846ae563dca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 20V, Positive-QTOF	splash10-029l-0937000000-fe84e444e901db4dae48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 40V, Positive-QTOF	splash10-001i-5900000000-ae8118bdec9079ffc50d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 10V, Negative-QTOF	splash10-000i-3290000000-c1f3a1fda8a4d72ade78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 20V, Negative-QTOF	splash10-0uk9-7970000000-a03ba08d3973bef3163f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 40V, Negative-QTOF	splash10-0w9u-6940000000-e8f4aea93ac317ebf659	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 10V, Negative-QTOF	splash10-03dj-0900600000-53c0435a401f4bd28e4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 20V, Negative-QTOF	splash10-007a-2759200000-f474bd3b1f699a2373bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 40V, Negative-QTOF	splash10-11or-0900000000-b59ed87ffb4b1a261fa7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 10V, Positive-QTOF	splash10-0002-0000900000-73c8252e6a81a741cc1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 20V, Positive-QTOF	splash10-001j-0316900000-a94509905d65387c0210	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicin 40V, Positive-QTOF	splash10-001i-1901000000-ea928de13c5e8e5e7702	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002066

KNApSAcK ID

C00000125

Chemspider ID

7875815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glucobrassicin

METLIN ID

Not Available

PubChem Compound

9601691

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818291

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 Glucobrassicin (HMDB0030243)

MOL for HMDB0030243 (Glucobrassicin)

3D MOL for HMDB0030243 (Glucobrassicin)

3D SDF for HMDB0030243 (Glucobrassicin)

3D-SDF for HMDB0030243 (Glucobrassicin)

PDB for HMDB0030243 (Glucobrassicin)

3D PDB for HMDB0030243 (Glucobrassicin)

SMILES for HMDB0030243 (Glucobrassicin)

INCHI for HMDB0030243 (Glucobrassicin)

Structure for HMDB0030243 (Glucobrassicin)

3D Structure for HMDB0030243 (Glucobrassicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra