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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:22 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038407

Secondary Accession Numbers

HMDB38407

Metabolite Identification

Common Name

Glucocheirolin

Description

Glucocheirolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucocheirolin has been detected, but not quantified in, several different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), horseradishes (Armoracia rusticana), swedes (Brassica napus), and turnips (Brassica rapa var. rapa). This could make glucocheirolin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucocheirolin.

Structure

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


  Mrv0541 05061310262D          

 26 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25  1  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0038407
     RDKit          3D
Glucocheirolin
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5569    1.3435    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.8222    1.9181 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1562    0.5847    3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.4788    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    2.0411    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.6981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.4166   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.2009   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.1148   -1.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2129   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.2485   -3.2340 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2241   -1.6976   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.3236   -2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0132   -4.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.0785    1.1765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.1522    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.3750    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.6908    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -2.4004    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.6999    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.5905   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -0.7740    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    0.8005   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.6744   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    0.9092   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    0.5046   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    1.8299    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    1.9831    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    0.4303    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    3.0204    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.1574   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.6102    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    2.5327    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.4365    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.4596   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.8839   -5.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0668    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.4874   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7991    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -3.3841    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -2.5423    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.6431   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -0.2189   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.1094    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    1.7190   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.9179    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.2652   -1.7805 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv0541 05061310262D          

 26 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25  1  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038407

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+

> <INCHI_KEY>
OFKKQTQFWWIRBD-KPKJPENVSA-N

> <FORMULA>
C11H21NO11S3

> <MOLECULAR_WEIGHT>
439.48

> <EXACT_MASS>
439.027672589

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60230077580437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-5.053849371567402

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447671415298185

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7190978039113043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5647050686739864

> <JCHEM_POLAR_SURFACE_AREA>
200.24999999999997

> <JCHEM_REFRACTIVITY>
88.77039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038407
     RDKit          3D
Glucocheirolin
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5569    1.3435    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.8222    1.9181 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1562    0.5847    3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.4788    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    2.0411    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.6981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.4166   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.2009   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.1148   -1.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2129   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.2485   -3.2340 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2241   -1.6976   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.3236   -2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0132   -4.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.0785    1.1765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.1522    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.3750    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.6908    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -2.4004    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.6999    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.5905   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -0.7740    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    0.8005   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.6744   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    0.9092   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    0.5046   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    1.8299    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    1.9831    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    0.4303    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    3.0204    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.1574   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.6102    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    2.5327    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.4365    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.4596   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.8839   -5.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0668    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.4874   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7991    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -3.3841    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -2.5423    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.6431   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -0.2189   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.1094    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    1.7190   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.9179    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.2652   -1.7805 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  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      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.897  -9.034   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.437  -6.366   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.231  -0.976   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.771  -3.644   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      -2.667  -7.700   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   25                                                       
CONECT    5    6   13                                                       
CONECT    6    5    8   22                                                  
CONECT    7    3   12   24                                                  
CONECT    8    6    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   22   24                                                  
CONECT   12    7   23                                                       
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   25                                                            
CONECT   18   25                                                            
CONECT   19   26                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22    6   11                                                       
CONECT   23   12   26                                                       
CONECT   24    7   11                                                       
CONECT   25    1    4   17   18                                             
CONECT   26   19   20   21   23                                             
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0038407
HETATM    1  C1  UNL     1       6.557   1.344   2.182  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.853   0.822   1.918  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.156   0.585   3.208  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.975  -0.479   1.134  1.00  0.00           O  
HETATM    5  C2  UNL     1       3.998   2.041   0.971  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.563   1.698   0.722  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.387   0.417  -0.031  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.901   0.201  -0.234  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.512   0.115  -1.451  1.00  0.00           N  
HETATM   10  O3  UNL     1       1.394   0.213  -2.513  1.00  0.00           O  
HETATM   11  S2  UNL     1       1.903  -1.248  -3.234  1.00  0.00           S  
HETATM   12  O4  UNL     1       3.224  -1.698  -2.671  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.877  -2.324  -2.995  1.00  0.00           O  
HETATM   14  O6  UNL     1       2.119  -1.013  -4.901  1.00  0.00           O  
HETATM   15  S3  UNL     1      -0.170   0.079   1.176  1.00  0.00           S  
HETATM   16  C6  UNL     1      -1.895  -0.152   0.780  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.096  -1.375   0.156  1.00  0.00           O  
HETATM   18  C7  UNL     1      -3.442  -1.691   0.027  1.00  0.00           C  
HETATM   19  C8  UNL     1      -3.923  -2.400   1.289  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.255  -2.700   1.118  1.00  0.00           O  
HETATM   21  C9  UNL     1      -4.333  -0.590  -0.403  1.00  0.00           C  
HETATM   22  O9  UNL     1      -5.594  -0.774   0.210  1.00  0.00           O  
HETATM   23  C10 UNL     1      -3.913   0.801  -0.093  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.476   1.674  -1.022  1.00  0.00           O  
HETATM   25  C11 UNL     1      -2.395   0.909  -0.174  1.00  0.00           C  
HETATM   26  O11 UNL     1      -2.068   0.505  -1.467  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.911   1.830   1.265  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.630   1.983   3.087  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.146   0.430   2.363  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.103   3.020   1.488  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.490   2.157  -0.040  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.072   1.610   1.737  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.068   2.533   0.163  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.778  -0.436   0.568  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.898   0.460  -0.996  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.502  -1.884  -5.235  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.512  -0.067   1.712  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.486  -2.487  -0.775  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.705  -1.799   2.195  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.373  -3.384   1.306  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.809  -2.542   1.920  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.556  -0.643  -1.505  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.225  -0.219  -0.310  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.191   1.109   0.944  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.973   1.719  -1.866  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.049   1.918   0.056  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.577  -0.265  -1.780  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   36
CONECT   15   16
CONECT   16   17   25   37
CONECT   17   18
CONECT   18   19   21   38
CONECT   19   20   39   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   46
CONECT   26   47
END

HMDB0038407
     RDKit          3D
Glucocheirolin
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5569    1.3435    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.8222    1.9181 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1562    0.5847    3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.4788    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    2.0411    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.6981    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.4166   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.2009   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.1148   -1.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2129   -2.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.2485   -3.2340 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2241   -1.6976   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.3236   -2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0132   -4.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.0785    1.1765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.1522    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.3750    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.6908    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -2.4004    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.6999    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.5905   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -0.7740    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    0.8005   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.6744   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    0.9092   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    0.5046   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    1.8299    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    1.9831    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    0.4303    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    3.0204    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.1574   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.6102    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    2.5327    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.4365    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.4596   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.8839   -5.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0668    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.4874   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -1.7991    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -3.3841    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -2.5423    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.6431   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -0.2189   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.1094    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    1.7190   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.9179    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.2652   -1.7805 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₁H₂₁NO₁₁S₃

Average Molecular Weight

439.48

Monoisotopic Molecular Weight

439.027672589

IUPAC Name

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

Traditional Name

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

CAS Registry Number

554-86-9

SMILES

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

InChI Identifier

InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+

InChI Key

OFKKQTQFWWIRBD-KPKJPENVSA-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: HMDB0038407)
Cytoplasm (HMDB: HMDB0038407)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038407)

Source

Exogenous

Food

Food (HMDB: HMDB0038407)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Root vegetable

Swede (FooDB: FOOD00028)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Herb

Turnip (FooDB: FOOD00036)

Endogenous

Plant

Plant (HMDB: HMDB0038407)

Not Available

Nutrient (HMDB: HMDB0038407)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 °C	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	8.46 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-5.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.56	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	9	ChemAxon
Refractivity	88.77 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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]+	189.909	30932474
DeepCCS	[M-H]-	187.551	30932474
DeepCCS	[M-2H]-	220.746	30932474
DeepCCS	[M+Na]+	196.172	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucocheirolin	CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	5634.7	Standard polar	33892256
Glucocheirolin	CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2421.5	Standard non polar	33892256
Glucocheirolin	CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3701.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucocheirolin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O	3482.7	Semi standard non polar	33892256
Glucocheirolin,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O	3468.8	Semi standard non polar	33892256
Glucocheirolin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C1O	3473.8	Semi standard non polar	33892256
Glucocheirolin,1TMS,isomer #4	C[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3473.4	Semi standard non polar	33892256
Glucocheirolin,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O/N=C(\CCCS(C)(=O)=O)SC1OC(CO)C(O)C(O)C1O	3521.8	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3393.2	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #10	C[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3416.7	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3407.5	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3398.4	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3420.2	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3419.3	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3435.7	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3416.6	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #8	C[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3429.3	Semi standard non polar	33892256
Glucocheirolin,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3416.8	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3368.5	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #10	C[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3382.3	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3363.3	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3344.9	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3369.0	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3372.4	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3353.5	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3394.6	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3377.7	Semi standard non polar	33892256
Glucocheirolin,3TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3387.4	Semi standard non polar	33892256
Glucocheirolin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3344.7	Semi standard non polar	33892256
Glucocheirolin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3332.1	Semi standard non polar	33892256
Glucocheirolin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3336.7	Semi standard non polar	33892256
Glucocheirolin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3329.3	Semi standard non polar	33892256
Glucocheirolin,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3351.3	Semi standard non polar	33892256
Glucocheirolin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3294.0	Semi standard non polar	33892256
Glucocheirolin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCCS(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	3834.7	Standard non polar	33892256
Glucocheirolin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O	3696.9	Semi standard non polar	33892256
Glucocheirolin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O	3701.2	Semi standard non polar	33892256
Glucocheirolin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C1O	3709.6	Semi standard non polar	33892256
Glucocheirolin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3699.6	Semi standard non polar	33892256
Glucocheirolin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CCCS(C)(=O)=O)SC1OC(CO)C(O)C(O)C1O	3755.5	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3787.5	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3855.6	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3838.8	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3798.2	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3862.6	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3822.0	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3836.8	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3860.2	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3830.4	Semi standard non polar	33892256
Glucocheirolin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCCS(C)(=O)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	3880.9	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	3929.5	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(S/C(CCCS(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	3981.0	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	3925.1	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	3950.2	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	3942.9	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	4016.3	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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	3966.6	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(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	3922.1	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(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	3981.1	Semi standard non polar	33892256
Glucocheirolin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(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	3994.4	Semi standard non polar	33892256
Glucocheirolin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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[Si](C)(C)C(C)(C)C	4073.5	Semi standard non polar	33892256
Glucocheirolin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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[Si](C)(C)C(C)(C)C)C1O	4127.1	Semi standard non polar	33892256
Glucocheirolin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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[Si](C)(C)C(C)(C)C	4128.0	Semi standard non polar	33892256
Glucocheirolin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCCS(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[Si](C)(C)C(C)(C)C	4143.2	Semi standard non polar	33892256
Glucocheirolin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCCS(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[Si](C)(C)C(C)(C)C	4099.8	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 - Glucocheirolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-9503300000-18c58c187a20f56d4d3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocheirolin GC-MS (3 TMS) - 70eV, Positive	splash10-0006-4450029000-daf11565a9c675a2a3f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocheirolin 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 - Glucocheirolin 10V, Negative-QTOF	splash10-004i-8291100000-84c9ae5d1ff61bc62776	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 20V, Negative-QTOF	splash10-004i-9210000000-0407a44cc753cab679d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 40V, Negative-QTOF	splash10-004l-9410000000-5c3086469d87e49c83a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 10V, Negative-QTOF	splash10-000i-0000900000-06df1816cf6f7f89afd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 20V, Negative-QTOF	splash10-000i-4356900000-33f1d863f601c795e223	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 40V, Negative-QTOF	splash10-08i0-7920000000-29d2a359e67160081c25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 10V, Positive-QTOF	splash10-00fv-0750900000-2ace0fb2615a2224c7c2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 20V, Positive-QTOF	splash10-06w9-0948000000-fbf8e7211e1e7a95ce39	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 40V, Positive-QTOF	splash10-05fu-9610000000-0678b7c330086ca5ce8b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 10V, Positive-QTOF	splash10-0006-0000900000-53c77bf7bcf2cc945c1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 20V, Positive-QTOF	splash10-006x-0005900000-4690f369152ae6cd254d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocheirolin 40V, Positive-QTOF	splash10-0v0u-8419000000-f2397b6c9f3fec4ec254	2021-09-24	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

FDB017761

KNApSAcK ID

C00001466

Chemspider ID

7848404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9573943

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 Glucocheirolin (HMDB0038407)

MOL for HMDB0038407 (Glucocheirolin)

3D MOL for HMDB0038407 (Glucocheirolin)

3D SDF for HMDB0038407 (Glucocheirolin)

3D-SDF for HMDB0038407 (Glucocheirolin)

PDB for HMDB0038407 (Glucocheirolin)

3D PDB for HMDB0038407 (Glucocheirolin)

SMILES for HMDB0038407 (Glucocheirolin)

INCHI for HMDB0038407 (Glucocheirolin)

Structure for HMDB0038407 (Glucocheirolin)

3D Structure for HMDB0038407 (Glucocheirolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra