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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:29 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038409

Secondary Accession Numbers

HMDB38409

Metabolite Identification

Common Name

6-(Methylthio)hexyl glucosinolate

Description

6-(Methylthio)hexyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 6-(Methylthio)hexyl glucosinolate has been detected, but not quantified in, horseradishes (Armoracia rusticana). This could make 6-(methylthio)hexyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-(Methylthio)hexyl glucosinolate.

Structure

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


  Mrv0541 05061310262D          

 27 27  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
M  END

HMDB0038409
     RDKit          3D
6-(Methylthio)hexyl glucosinolate
 54 54  0  0  0  0  0  0  0  0999 V2000
    3.1208    3.1766    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.1205   -0.1440 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.4041   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.5877   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.8323   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.5059   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.5465    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -2.2119    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.5712    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.2629    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -3.5737    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.4969   -1.2076 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3347   -5.8544   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -4.6455   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -3.7089   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.1521    1.3807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.7442    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.7642   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.2609   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    2.7251   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.7213   -2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.1961   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.4951   -0.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.4208    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.2264    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -0.1429    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.2985    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1700    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.8296    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.5559    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    1.3681   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    1.0127   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.0586   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.6396    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -1.3784   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.8842   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.9471   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -2.5188   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.5522    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -2.1559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.1600    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -3.2742    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.2238   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.7724    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.7521   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    3.0621   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    3.3478   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.0342   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7504   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    2.3515   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.4297    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    1.6071    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -1.1416    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.0100    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv0541 05061310262D          

 27 27  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038409

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+

> <INCHI_KEY>
ZAKICGFSIJSCSF-XNTDXEJSSA-N

> <FORMULA>
C14H27NO9S3

> <MOLECULAR_WEIGHT>
449.56

> <EXACT_MASS>
449.084793537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.40510781950363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2631282761375966

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618211

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.500464778166701

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1074813580849846

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
101.06429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038409
     RDKit          3D
6-(Methylthio)hexyl glucosinolate
 54 54  0  0  0  0  0  0  0  0999 V2000
    3.1208    3.1766    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.1205   -0.1440 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.4041   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.5877   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.8323   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.5059   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.5465    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -2.2119    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.5712    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.2629    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -3.5737    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.4969   -1.2076 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3347   -5.8544   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -4.6455   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -3.7089   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.1521    1.3807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.7442    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.7642   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.2609   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    2.7251   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.7213   -2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.1961   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.4951   -0.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.4208    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.2264    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -0.1429    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.2985    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1700    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.8296    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.5559    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    1.3681   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    1.0127   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.0586   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.6396    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -1.3784   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.8842   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.9471   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -2.5188   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.5522    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -2.1559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.1600    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -3.2742    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.2238   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.7724    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.7521   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    3.0621   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    3.3478   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.0342   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7504   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    2.3515   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.4297    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    1.6071    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -1.1416    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.0100    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      16.004  15.400   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      24.006  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.211  17.710   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.131  17.710   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671  19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.671  16.170   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0      17.338  13.090   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0      14.671  17.710   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   25                                                       
CONECT    8    9   16                                                       
CONECT    9    8   11   23                                                  
CONECT   10    6   15   26                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   23   26                                                  
CONECT   15   10   24                                                       
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23    9   14                                                       
CONECT   24   15   27                                                       
CONECT   25    1    7                                                       
CONECT   26   10   14                                                       
CONECT   27   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0038409
HETATM    1  C1  UNL     1       3.121   3.177   1.630  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.462   3.121  -0.144  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.283   1.404  -0.753  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.379   0.588  -0.111  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.279  -0.832  -0.593  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.977  -1.506  -0.276  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.730  -1.547   1.203  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.438  -2.212   1.571  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.248  -1.571   1.009  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.533  -2.263   0.252  1.00  0.00           N  
HETATM   11  O1  UNL     1      -0.202  -3.574   0.013  1.00  0.00           O  
HETATM   12  S2  UNL     1      -0.941  -4.497  -1.208  1.00  0.00           S  
HETATM   13  O2  UNL     1      -1.335  -5.854  -0.755  1.00  0.00           O  
HETATM   14  O3  UNL     1       0.056  -4.646  -2.322  1.00  0.00           O  
HETATM   15  O4  UNL     1      -2.297  -3.709  -1.820  1.00  0.00           O  
HETATM   16  S3  UNL     1      -0.094   0.152   1.381  1.00  0.00           S  
HETATM   17  C9  UNL     1      -1.604   0.744   0.628  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.545   0.764  -0.739  1.00  0.00           O  
HETATM   19  C10 UNL     1      -2.637   1.261  -1.376  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.327   2.725  -1.734  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.221   2.721  -2.553  1.00  0.00           O  
HETATM   22  C12 UNL     1      -3.946   1.196  -0.717  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.457   2.495  -0.480  1.00  0.00           O  
HETATM   24  C13 UNL     1      -4.050   0.421   0.547  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.534   1.226   1.603  1.00  0.00           O  
HETATM   26  C14 UNL     1      -2.739  -0.143   1.034  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.720  -0.299   2.417  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.151   2.170   2.094  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.853   3.830   2.161  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.083   3.556   1.781  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.314   1.368  -1.857  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.286   1.013  -0.396  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.349   1.059  -0.425  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.271   0.640   0.989  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.134  -1.378  -0.096  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.492  -0.884  -1.692  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.154  -0.947  -0.756  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.955  -2.519  -0.738  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.767  -0.552   1.656  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.546  -2.156   1.673  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.352  -2.160   2.685  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.500  -3.274   1.301  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.556  -4.224  -2.643  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.782   1.772   1.015  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.665   0.752  -2.389  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.234   3.062  -2.313  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.223   3.348  -0.832  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.468   3.034  -3.445  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.700   0.750  -1.433  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.363   2.351  -0.065  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.761  -0.430   0.483  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.791   1.607   2.130  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.587  -1.142   0.585  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.867   0.010   2.822  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   43
CONECT   16   17
CONECT   17   18   26   44
CONECT   18   19
CONECT   19   20   22   45
CONECT   20   21   46   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   54
END

HMDB0038409
     RDKit          3D
6-(Methylthio)hexyl glucosinolate
 54 54  0  0  0  0  0  0  0  0999 V2000
    3.1208    3.1766    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.1205   -0.1440 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.4041   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.5877   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.8323   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.5059   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.5465    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -2.2119    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.5712    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.2629    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -3.5737    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -4.4969   -1.2076 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3347   -5.8544   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -4.6455   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -3.7089   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.1521    1.3807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.7442    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.7642   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.2609   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    2.7251   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.7213   -2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.1961   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.4951   -0.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.4208    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.2264    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -0.1429    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.2985    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1700    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.8296    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.5559    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    1.3681   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    1.0127   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.0586   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.6396    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -1.3784   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.8842   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.9471   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -2.5188   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.5522    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -2.1559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.1600    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -3.2742    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.2238   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.7724    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.7521   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    3.0621   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    3.3478   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.0342   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7504   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    2.3515   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.4297    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    1.6071    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -1.1416    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.0100    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(Methylthio)hexyl glucosinolic acid	Generator
1-thio-b-Glucopyranose 1-[7-(methylthio)-N-(sulfooxy)heptanimidate], 9ci	HMDB
Glucolesquerellin	HMDB
{[(e)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonate	Generator
{[(e)-[7-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene]amino]oxy}sulphonate	Generator
{[(e)-[7-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene]amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₄H₂₇NO₉S₃

Average Molecular Weight

449.56

Monoisotopic Molecular Weight

449.084793537

IUPAC Name

{[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonic acid

Traditional Name

[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxysulfonic acid

CAS Registry Number

74542-17-9

SMILES

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

InChI Identifier

InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+

InChI Key

ZAKICGFSIJSCSF-XNTDXEJSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038409)
Cytoplasm (HMDB: HMDB0038409)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038409)

Source

Exogenous

Food

Food (HMDB: HMDB0038409)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Endogenous

Plant

Plant (HMDB: HMDB0038409)

Not Available

Nutrient (HMDB: HMDB0038409)

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	1.67 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.11	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	12	ChemAxon
Refractivity	101.06 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	1	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]+	205.276	30932474
DeepCCS	[M-H]-	202.726	30932474
DeepCCS	[M-2H]-	236.13	30932474
DeepCCS	[M+Na]+	212.75	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(Methylthio)hexyl glucosinolate	CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	5142.5	Standard polar	33892256
6-(Methylthio)hexyl glucosinolate	CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3032.3	Standard non polar	33892256
6-(Methylthio)hexyl glucosinolate	CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3591.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(Methylthio)hexyl glucosinolate,1TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3508.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3492.2	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3489.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3499.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3538.2	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3450.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #10	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3466.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3456.2	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3444.4	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3473.9	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3459.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #6	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3455.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #7	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3464.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #8	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3450.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TMS,isomer #9	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3467.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3389.9	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #10	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3397.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3375.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3401.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3383.4	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3419.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #6	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3397.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #7	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3388.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #8	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3410.5	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TMS,isomer #9	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3411.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,4TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3337.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,4TMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3365.5	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,4TMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3355.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,4TMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3363.8	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,4TMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3344.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,5TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3293.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,5TMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3760.0	Standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TBDMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3744.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TBDMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3737.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TBDMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3734.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TBDMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3741.4	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,1TBDMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3771.2	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3846.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #10	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3887.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3888.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3839.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3894.2	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3884.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #6	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3869.3	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #7	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3888.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #8	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3872.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,2TBDMS,isomer #9	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3891.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #1	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4005.9	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #10	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3991.7	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #2	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3984.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #3	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3995.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #4	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3989.4	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #5	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4023.1	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #6	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3979.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #7	CSCCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3983.0	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #8	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4010.6	Semi standard non polar	33892256
6-(Methylthio)hexyl glucosinolate,3TBDMS,isomer #9	CSCCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4002.0	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 - 6-(Methylthio)hexyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fer-9713500000-fe26e50b93612898bd42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Methylthio)hexyl glucosinolate GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-4492218000-d0b398257981e3857eb8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Methylthio)hexyl glucosinolate 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 - 6-(Methylthio)hexyl glucosinolate 10V, Positive-QTOF	splash10-0f8a-0840900000-0a75f929cf615c88f8b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 20V, Positive-QTOF	splash10-029l-0947000000-28fae1d37b3240816626	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 40V, Positive-QTOF	splash10-053r-9500000000-62d9c1d88003d8437c91	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 10V, Negative-QTOF	splash10-000j-6191100000-90e95be943d27e4c75f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 20V, Negative-QTOF	splash10-0002-9330000000-041d96100f0032117a47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 40V, Negative-QTOF	splash10-0h2b-9620000000-b07ba161829c4af23cb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 10V, Positive-QTOF	splash10-0udi-0000900000-b40d9cf6ce0a8f74c37d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 20V, Positive-QTOF	splash10-0udi-2305900000-6b8be0ea4047ec07d4dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 40V, Positive-QTOF	splash10-0ly9-5896000000-0684d42538a929bd375c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 10V, Negative-QTOF	splash10-0002-0000900000-9b6a7de9960b7685739d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 20V, Negative-QTOF	splash10-000j-8194700000-59954d8049f4ea4fbe79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylthio)hexyl glucosinolate 40V, Negative-QTOF	splash10-001v-9760000000-e506438436ab4709e909	2021-09-23	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

FDB017763

KNApSAcK ID

C00007844

Chemspider ID

35014568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14206050

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 6-(Methylthio)hexyl glucosinolate (HMDB0038409)

MOL for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

3D MOL for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

3D SDF for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

3D-SDF for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

PDB for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

3D PDB for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

SMILES for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

INCHI for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

Structure for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

3D Structure for HMDB0038409 (6-(Methylthio)hexyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra