Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:37 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038411

Secondary Accession Numbers

HMDB38411

Metabolite Identification

Common Name

6-(Methylsulfonyl)hexyl glucosinolate

Description

6-(Methylsulfonyl)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. Based on a literature review very few articles have been published on 6-(Methylsulfonyl)hexyl glucosinolate.

Structure

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


  Mrv0541 05061310262D          

 29 29  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   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
  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
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
M  END

HMDB0038411
     RDKit          3D
6-(Methylsulfonyl)hexyl glucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.2838   -0.4443    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065    1.2379    2.2750 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1763    1.5189    3.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    2.1521    2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    1.6274    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    0.7142    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.0983    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.2518    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.7355   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -0.0361   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.3243   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.2487   -2.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.9944   -2.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.6860   -3.0701 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9850    4.0570   -4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    4.3041   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    4.2361   -3.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.6139   -2.0634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.8518   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.2744    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -1.3275    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.4087    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.5024    2.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -0.9253    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -0.7562    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -2.0872   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.0133   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -2.8092   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.9382   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0220    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.9017    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789   -0.4988    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6778    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.4054    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.9395    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.3416    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.9633   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.1632    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.4873    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.8224    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.8198   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.5573   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -1.1148   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.0264    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    4.0369   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.4085   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3540    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    0.6281    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.6264    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -1.4097    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.0173   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -0.7014   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -1.6440   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592   -3.8249   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.1670   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -4.0301    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 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
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 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
 28 55  1  0
 29 56  1  0
M  END


  Mrv0541 05061310262D          

 29 29  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   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
  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
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038411

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+

> <INCHI_KEY>
ILRMEXURGOFHMQ-XNTDXEJSSA-N

> <FORMULA>
C14H27NO11S3

> <MOLECULAR_WEIGHT>
481.559

> <EXACT_MASS>
481.074622781

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57888458326583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-3.598556031076357

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813617721

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4992499175659573

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37761527091784874

> <JCHEM_POLAR_SURFACE_AREA>
200.24999999999997

> <JCHEM_REFRACTIVITY>
102.57339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038411
     RDKit          3D
6-(Methylsulfonyl)hexyl glucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.2838   -0.4443    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065    1.2379    2.2750 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1763    1.5189    3.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    2.1521    2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    1.6274    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    0.7142    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.0983    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.2518    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.7355   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -0.0361   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.3243   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.2487   -2.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.9944   -2.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.6860   -3.0701 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9850    4.0570   -4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    4.3041   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    4.2361   -3.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.6139   -2.0634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.8518   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.2744    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -1.3275    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.4087    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.5024    2.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -0.9253    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -0.7562    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -2.0872   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.0133   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -2.8092   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.9382   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0220    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.9017    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789   -0.4988    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6778    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.4054    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.9395    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.3416    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.9633   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.1632    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.4873    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.8224    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.8198   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.5573   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -1.1148   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.0264    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    4.0369   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.4085   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3540    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    0.6281    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.6264    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -1.4097    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.0173   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -0.7014   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -1.6440   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592   -3.8249   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.1670   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -4.0301    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 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
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 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
 28 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.564   7.136   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.104   9.804   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.208  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.128  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       9.336   8.470   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   28                                                       
CONECT    8    9   16                                                       
CONECT    9    8   11   25                                                  
CONECT   10    6   15   27                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   25   27                                                  
CONECT   15   10   26                                                       
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   28                                                            
CONECT   21   28                                                            
CONECT   22   29                                                            
CONECT   23   29                                                            
CONECT   24   29                                                            
CONECT   25    9   14                                                       
CONECT   26   15   29                                                       
CONECT   27   10   14                                                       
CONECT   28    1    7   20   21                                             
CONECT   29   22   23   24   26                                             
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0038411
HETATM    1  C1  UNL     1       7.284  -0.444   2.089  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.806   1.238   2.275  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.176   1.519   3.612  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.983   2.152   2.093  1.00  0.00           O  
HETATM    5  C2  UNL     1       5.596   1.627   1.033  1.00  0.00           C  
HETATM    6  C3  UNL     1       4.378   0.714   1.212  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.393   1.098   0.128  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.137   0.252   0.202  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.229   0.736  -0.941  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.045  -0.036  -0.968  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.997   0.324  -2.010  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.835   1.249  -2.888  1.00  0.00           N  
HETATM   13  O3  UNL     1       0.317   1.994  -2.895  1.00  0.00           O  
HETATM   14  S2  UNL     1       0.267   3.686  -3.070  1.00  0.00           S  
HETATM   15  O4  UNL     1       0.985   4.057  -4.335  1.00  0.00           O  
HETATM   16  O5  UNL     1       0.889   4.304  -1.859  1.00  0.00           O  
HETATM   17  O6  UNL     1      -1.314   4.236  -3.204  1.00  0.00           O  
HETATM   18  S3  UNL     1      -2.541  -0.614  -2.063  1.00  0.00           S  
HETATM   19  C9  UNL     1      -2.598  -1.852  -0.741  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.657  -1.274   0.521  1.00  0.00           O  
HETATM   21  C10 UNL     1      -3.928  -1.328   1.059  1.00  0.00           C  
HETATM   22  C11 UNL     1      -4.057  -0.409   2.244  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.371  -0.502   2.754  1.00  0.00           O  
HETATM   24  C12 UNL     1      -4.917  -0.925   0.003  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.211  -0.756   0.530  1.00  0.00           O  
HETATM   26  C13 UNL     1      -5.023  -2.087  -0.978  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.987  -3.013  -0.545  1.00  0.00           O  
HETATM   28  C14 UNL     1      -3.705  -2.809  -1.030  1.00  0.00           C  
HETATM   29  O11 UNL     1      -3.685  -3.938  -0.216  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.588  -1.022   1.438  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.325  -0.902   3.112  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.279  -0.499   1.592  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.311   2.678   1.045  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.091   1.405   0.045  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.980   0.939   2.221  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.663  -0.342   1.186  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.842   0.963  -0.867  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.128   2.163   0.287  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.644   0.487   1.171  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.379  -0.822   0.089  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.067   1.820  -0.703  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.808   0.557  -1.853  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.240  -1.115  -1.140  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.495  -0.026   0.048  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.861   4.037  -2.412  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.620  -2.409  -0.770  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.204  -2.354   1.425  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.901   0.628   1.914  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.310  -0.626   3.033  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.541  -1.410   3.058  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.625   0.017  -0.485  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.832  -0.701  -0.227  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.317  -1.644  -1.954  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.859  -3.825  -1.115  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.561  -3.167  -2.077  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.789  -4.030   0.208  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   45
CONECT   18   19
CONECT   19   20   28   46
CONECT   20   21
CONECT   21   22   24   47
CONECT   22   23   48   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   28   53
CONECT   27   54
CONECT   28   29   55
CONECT   29   56
END

HMDB0038411
     RDKit          3D
6-(Methylsulfonyl)hexyl glucosinolate
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.2838   -0.4443    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065    1.2379    2.2750 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1763    1.5189    3.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    2.1521    2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    1.6274    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    0.7142    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.0983    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.2518    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.7355   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -0.0361   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.3243   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.2487   -2.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.9944   -2.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.6860   -3.0701 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9850    4.0570   -4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    4.3041   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    4.2361   -3.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.6139   -2.0634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.8518   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.2744    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -1.3275    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.4087    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.5024    2.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -0.9253    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -0.7562    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -2.0872   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -3.0133   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -2.8092   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.9382   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0220    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.9017    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789   -0.4988    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6778    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.4054    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.9395    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.3416    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.9633   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.1632    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.4873    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.8224    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.8198   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.5573   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -1.1148   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.0264    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    4.0369   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.4085   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3540    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    0.6281    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.6264    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -1.4097    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.0173   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -0.7014   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -1.6440   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592   -3.8249   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.1670   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -4.0301    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 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
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 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
 28 55  1  0
 29 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(Methylsulfonyl)hexyl glucosinolic acid	Generator
6-(Methylsulphonyl)hexyl glucosinolate	Generator
6-(Methylsulphonyl)hexyl glucosinolic acid	Generator
{[(e)-(7-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate	HMDB
{[(e)-(7-methanesulphonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate	HMDB
{[(e)-(7-methanesulphonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid	HMDB

Chemical Formula

C₁₄H₂₇NO₁₁S₃

Average Molecular Weight

481.559

Monoisotopic Molecular Weight

481.074622781

IUPAC Name

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

Traditional Name

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

CAS Registry Number

74542-18-0

SMILES

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

InChI Identifier

InChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+

InChI Key

ILRMEXURGOFHMQ-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
Sulfone
Sulfonyl
Secondary alcohol
Polyol
Sulfenyl compound
Organoheterocyclic compound
Oxacycle
Organic oxide
Alcohol
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038411)
Cytoplasm (HMDB: HMDB0038411)

Source

Exogenous

Food

Food (HMDB: HMDB0038411)

Not Available

Nutrient (HMDB: HMDB0038411)

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	3.25 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.25 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	102.57 m³·mol⁻¹	ChemAxon
Polarizability	46.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.373	30932474
DeepCCS	[M-H]-	200.823	30932474
DeepCCS	[M-2H]-	234.473	30932474
DeepCCS	[M+Na]+	210.443	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(Methylsulfonyl)hexyl glucosinolate	CS(=O)(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	5759.7	Standard polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate	CS(=O)(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2736.9	Standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate	CS(=O)(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3980.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(Methylsulfonyl)hexyl glucosinolate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O	3745.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O	3722.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C1O	3732.9	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TMS,isomer #4	C[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3733.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O/N=C(\CCCCCCS(C)(=O)=O)SC1OC(CO)C(O)C(O)C1O	3785.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3635.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #10	C[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3674.4	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3659.5	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3643.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3667.5	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3666.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3679.4	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3672.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #8	C[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3670.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3670.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3594.7	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #10	C[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3606.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3590.6	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3582.1	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3595.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3613.7	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3590.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3609.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3608.4	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3613.4	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3550.9	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3549.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3545.7	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3545.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3565.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=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	3506.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=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	4101.2	Standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O	3960.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O	3961.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C1O	3975.9	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3969.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CCCCCCS(C)(=O)=O)SC1OC(CO)C(O)C(O)C1O	4016.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4022.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4101.1	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4072.5	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4035.6	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4100.7	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4057.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4068.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4101.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4062.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4119.6	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4133.3	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4177.2	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4139.4	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4156.1	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4148.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4216.9	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4174.8	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4142.0	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4184.6	Semi standard non polar	33892256
6-(Methylsulfonyl)hexyl glucosinolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCCCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4192.6	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 - 6-(Methylsulfonyl)hexyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w90-9611700000-19ba95646530b8a58573	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4642009000-7457dc432e45d94e9745	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Methylsulfonyl)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-(Methylsulfonyl)hexyl glucosinolate 10V, Positive-QTOF	splash10-03ea-0905800000-c7a547f571248c162b0d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 20V, Positive-QTOF	splash10-0i00-0769000000-90830eac0d1a976a34be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 40V, Positive-QTOF	splash10-0bt9-9600000000-0178e696a0d27fe51644	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 10V, Negative-QTOF	splash10-016r-8219100000-ebbc0ae4c965b2fe7db0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 20V, Negative-QTOF	splash10-004i-9210000000-8e27df8619f776610ac3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 40V, Negative-QTOF	splash10-01u0-9510000000-f44031dee6780ce42fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 10V, Negative-QTOF	splash10-001i-3000900000-5c4d284b0755969511fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 20V, Negative-QTOF	splash10-05o0-8119800000-ea0be433ce2e68fb45dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 40V, Negative-QTOF	splash10-004i-9100000000-0155d4da4f3a47e6d410	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 10V, Positive-QTOF	splash10-001i-0000900000-891134e0f82478935882	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 20V, Positive-QTOF	splash10-0ue9-1016900000-3f91a9452ff5391041b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Methylsulfonyl)hexyl glucosinolate 40V, Positive-QTOF	splash10-02di-9287000000-a5bc5b2814b6b248f03f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017765

KNApSAcK ID

C00007837

Chemspider ID

35014569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752359

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-(Methylsulfonyl)hexyl glucosinolate (HMDB0038411)

MOL for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

3D MOL for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

3D SDF for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

3D-SDF for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

PDB for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

3D PDB for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

SMILES for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

INCHI for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

Structure for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

3D Structure for HMDB0038411 (6-(Methylsulfonyl)hexyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra