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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:10 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038404

Secondary Accession Numbers

HMDB38404

Metabolite Identification

Common Name

Glucoraphanin

Description

Glucoraphanin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoraphanin has been detected, but not quantified in, several different foods, such as radish, common cabbages, Brassicas, Chinese cabbages, and cabbages. This could make glucoraphanin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv1652307092019282D          

 26 26  0  0  0  0            999 V2000
10001.780810003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.066410003.1350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.351910003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.066410002.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.495310003.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.209810003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.924310003.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710004.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210003.1350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210002.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.638710001.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710001.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.353210000.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.067710001.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.067710001.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.924310000.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.782210000.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.3532 9999.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.782210002.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9243 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.782310004.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.068810004.3709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.657910003.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.481810003.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210004.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  1  0  0  0
 17 21  1  0  0  0  0
 14 19  1  6  0  0  0
 15 18  1  1  0  0  0
 16 20  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

HMDB0038404
     RDKit          3D
Glucoraphanin
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.7818    0.8722   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -0.0955    0.0517 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.1877   -1.3440   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.9380    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.1499    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.9971    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.1461    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0740    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -2.1835    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -3.2786    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.3998   -0.9431 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4273   -3.5842   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.2020   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -4.8127   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.0713   -0.0712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4760   -0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2430    0.5503    1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.3277    0.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9547   -1.1487    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.2829    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    1.1692   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9689    2.2484    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7930   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9058    2.2977   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.7061   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3750    1.1237   -2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    1.9037   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    0.4052   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.9199   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.2267   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    1.8597    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.1206    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.7307    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.2386    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.9682    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -0.1469    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.7198    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -5.4790   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    1.3142   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.6294    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -1.6979    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.6611    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -1.3028   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.5577   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.3655    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.5769   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    3.2778   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.1779   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.0355   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END


  Mrv1652307092019282D          

 26 26  0  0  0  0            999 V2000
10001.780810003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.066410003.1350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.351910003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.066410002.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.495310003.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.209810003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.924310003.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710003.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710004.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210003.1350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210002.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.638710001.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.638710001.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.353210000.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.067710001.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.067710001.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.924310000.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.782210000.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.3532 9999.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.782210002.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9243 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.782310004.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.068810004.3709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.657910003.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.481810003.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.353210004.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  1  0  0  0
 17 21  1  0  0  0  0
 14 19  1  6  0  0  0
 15 18  1  1  0  0  0
 16 20  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038404

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

> <INCHI_KEY>
GMMLNKINDDUDCF-BYNGITTOSA-N

> <FORMULA>
C12H23NO10S3

> <MOLECULAR_WEIGHT>
437.49

> <EXACT_MASS>
437.048409467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3813231635518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.67692877143517

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767579367052

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.713651356953833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4426326466562146

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
93.61899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038404
     RDKit          3D
Glucoraphanin
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.7818    0.8722   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -0.0955    0.0517 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.1877   -1.3440   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.9380    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.1499    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.9971    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.1461    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0740    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -2.1835    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -3.2786    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.3998   -0.9431 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4273   -3.5842   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.2020   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -4.8127   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.0713   -0.0712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4760   -0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2430    0.5503    1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.3277    0.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9547   -1.1487    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.2829    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    1.1692   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9689    2.2484    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7930   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9058    2.2977   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.7061   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3750    1.1237   -2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    1.9037   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    0.4052   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.9199   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.2267   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    1.8597    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.1206    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.7307    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.2386    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.9682    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -0.1469    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.7198    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -5.4790   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    1.3142   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.6294    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -1.6979    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.6611    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -1.3028   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.5577   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.3655    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.5769   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    3.2778   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.1779   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.0355   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0    8669.9918673.289   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0    8668.6578672.519   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0    8667.3248673.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8668.6578670.979   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8671.3258672.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.6588673.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.9928672.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.3268673.289   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8675.3268674.829   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0    8676.6598672.519   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0    8676.6598670.979   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8675.3268670.209   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8675.3268668.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.6598667.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.9938668.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8677.9938670.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8673.9928667.898   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8679.3278667.898   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8676.6598666.359   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8679.3278670.979   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8673.9928666.358   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8679.3278675.595   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0    8677.9958674.826   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0    8677.2288673.495   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8678.7668673.495   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8676.6598675.599   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   26                                                       
CONECT   10    8   11                                                       
CONECT   11   16   12   10                                                  
CONECT   12   13   11                                                       
CONECT   13   14   12   17                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   20                                                  
CONECT   17   13   21                                                       
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   23                                                            
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0038404
HETATM    1  C1  UNL     1       6.782   0.872  -0.896  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.592  -0.096   0.052  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.188  -1.344  -0.719  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.120   0.938   0.251  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.116   0.150   1.037  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.864   0.997   1.215  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.897   0.146   2.004  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.605  -1.074   1.226  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.231  -2.184   1.477  1.00  0.00           N  
HETATM   10  O2  UNL     1       0.920  -3.279   0.728  1.00  0.00           O  
HETATM   11  S2  UNL     1       0.978  -3.400  -0.943  1.00  0.00           S  
HETATM   12  O3  UNL     1      -0.427  -3.584  -1.461  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.619  -2.202  -1.533  1.00  0.00           O  
HETATM   14  O5  UNL     1       1.844  -4.813  -1.318  1.00  0.00           O  
HETATM   15  S3  UNL     1      -0.604  -1.071  -0.071  1.00  0.00           S  
HETATM   16  C7  UNL     1      -1.495   0.476  -0.069  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.243   0.550   1.090  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.581   0.328   0.981  1.00  0.00           C  
HETATM   19  C9  UNL     1      -3.955  -1.149   0.844  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.340  -1.283   0.732  1.00  0.00           O  
HETATM   21  C10 UNL     1      -4.276   1.169  -0.048  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.969   2.248   0.532  1.00  0.00           O  
HETATM   23  C11 UNL     1      -3.289   1.793  -1.023  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.906   2.298  -2.148  1.00  0.00           O  
HETATM   25  C12 UNL     1      -2.283   0.706  -1.339  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.375   1.124  -2.318  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.835   1.904  -0.539  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.773   0.405  -0.791  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.464   0.920  -1.969  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.682   1.227  -0.711  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.365   1.860   0.832  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.465  -0.121   2.044  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.826  -0.731   0.431  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.530   1.239   0.193  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.084   1.968   1.708  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.316  -0.147   2.988  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.038   0.720   2.240  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.661  -5.479  -0.583  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.774   1.314  -0.017  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.031   0.629   1.974  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.693  -1.698   1.796  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.404  -1.661   0.043  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.660  -1.303  -0.196  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.969   0.558  -0.664  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.858   2.365   0.112  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.746   2.577  -0.443  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.025   3.278  -1.991  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.788  -0.178  -1.729  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.028   2.035  -2.125  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   38
CONECT   15   16
CONECT   16   17   25   39
CONECT   17   18
CONECT   18   19   21   40
CONECT   19   20   41   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
END

HMDB0038404
     RDKit          3D
Glucoraphanin
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.7818    0.8722   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -0.0955    0.0517 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.1877   -1.3440   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.9380    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.1499    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.9971    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.1461    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0740    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -2.1835    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -3.2786    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.3998   -0.9431 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4273   -3.5842   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.2020   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -4.8127   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.0713   -0.0712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4760   -0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2430    0.5503    1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.3277    0.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9547   -1.1487    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.2829    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    1.1692   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9689    2.2484    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7930   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9058    2.2977   -2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.7061   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3750    1.1237   -2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    1.9037   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    0.4052   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.9199   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.2267   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    1.8597    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.1206    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.7307    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.2386    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.9682    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -0.1469    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.7198    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -5.4790   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    1.3142   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.6294    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -1.6979    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.6611    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -1.3028   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.5577   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.3655    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.5769   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    3.2778   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.1779   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.0355   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 14 38  1  0
 16 39  1  1
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methylsulfinylbutyl glucosinolate	ChEBI
4-Methylsulfinylbutyl glucosinolic acid	Generator
4-Methylsulphinylbutyl glucosinolate	Generator
4-Methylsulphinylbutyl glucosinolic acid	Generator
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)	HMDB
Glucorafanin	HMDB
Sulforaphane glucosinolate	HMDB
Glucoraphanin	HMDB

Chemical Formula

C₁₂H₂₃NO₁₀S₃

Average Molecular Weight

437.49

Monoisotopic Molecular Weight

437.048409467

IUPAC Name

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

Traditional Name

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

CAS Registry Number

21414-41-5

SMILES

CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

InChI Key

GMMLNKINDDUDCF-BYNGITTOSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038404)
Cytoplasm (HMDB: HMDB0038404)

Radish (FooDB: FOOD00153)
Swede (FooDB: FOOD00028)

Leaf vegetable

Rocket salad (ssp.) (FooDB: FOOD00077)
Rocket salad (FooDB: FOOD00244)

Brassica

Brassicas (FooDB: FOOD00857)

Process

Not Available

Role

Biological role

quinone-reductase inducer (HMDB: HMDB0038404)

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	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	93.62 m³·mol⁻¹	ChemAxon
Polarizability	41.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.11	30932474
DeepCCS	[M-H]-	191.715	30932474
DeepCCS	[M-2H]-	224.596	30932474
DeepCCS	[M+Na]+	200.546	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoraphanin	CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	5248.3	Standard polar	33892256
Glucoraphanin	CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	2885.1	Standard non polar	33892256
Glucoraphanin	CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O	3387.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoraphanin,1TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3265.0	Semi standard non polar	33892256
Glucoraphanin,1TMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3255.3	Semi standard non polar	33892256
Glucoraphanin,1TMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3272.6	Semi standard non polar	33892256
Glucoraphanin,1TMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3268.2	Semi standard non polar	33892256
Glucoraphanin,1TMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3304.3	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3172.4	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #10	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3222.3	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3192.0	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3189.0	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3206.5	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3211.4	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #6	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3212.6	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #7	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3200.2	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #8	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3223.5	Semi standard non polar	33892256
Glucoraphanin,2TMS,isomer #9	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3224.2	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3167.8	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #10	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3207.6	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3161.0	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3148.9	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3172.2	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3175.9	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #6	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3165.5	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #7	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3194.4	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #8	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3190.5	Semi standard non polar	33892256
Glucoraphanin,3TMS,isomer #9	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3192.8	Semi standard non polar	33892256
Glucoraphanin,4TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3149.0	Semi standard non polar	33892256
Glucoraphanin,4TMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3154.8	Semi standard non polar	33892256
Glucoraphanin,4TMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3152.2	Semi standard non polar	33892256
Glucoraphanin,4TMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3166.2	Semi standard non polar	33892256
Glucoraphanin,4TMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3177.1	Semi standard non polar	33892256
Glucoraphanin,5TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3136.7	Semi standard non polar	33892256
Glucoraphanin,5TMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4427.9	Standard non polar	33892256
Glucoraphanin,1TBDMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3511.6	Semi standard non polar	33892256
Glucoraphanin,1TBDMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3482.9	Semi standard non polar	33892256
Glucoraphanin,1TBDMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3500.6	Semi standard non polar	33892256
Glucoraphanin,1TBDMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3497.7	Semi standard non polar	33892256
Glucoraphanin,1TBDMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3556.1	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3634.5	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #10	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3683.6	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3646.4	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3662.1	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3687.9	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3637.1	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #6	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3643.2	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #7	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3653.5	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #8	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3657.1	Semi standard non polar	33892256
Glucoraphanin,2TBDMS,isomer #9	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3678.3	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3785.5	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #10	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3803.2	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3783.3	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3790.8	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3796.6	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3803.7	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #6	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3827.7	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #7	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3782.7	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #8	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3777.5	Semi standard non polar	33892256
Glucoraphanin,3TBDMS,isomer #9	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3793.1	Semi standard non polar	33892256
Glucoraphanin,4TBDMS,isomer #1	CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3930.3	Semi standard non polar	33892256
Glucoraphanin,4TBDMS,isomer #2	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3953.5	Semi standard non polar	33892256
Glucoraphanin,4TBDMS,isomer #3	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3955.1	Semi standard non polar	33892256
Glucoraphanin,4TBDMS,isomer #4	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3966.2	Semi standard non polar	33892256
Glucoraphanin,4TBDMS,isomer #5	CS(=O)CCCC/C(=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3946.6	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 - Glucoraphanin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucoraphanin 35V, Negative-QTOF	splash10-0002-9002000000-ffe7819c5b7aa2cc81f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucoraphanin 35V, Positive-QTOF	splash10-000i-0142900000-3cd408e1b88eb76aefac	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 10V, Positive-QTOF	splash10-000i-0000900000-986f344542bfa8dff8ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 20V, Positive-QTOF	splash10-00di-0128900000-5d9d6ec69f7b26dbe588	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 40V, Positive-QTOF	splash10-0gdi-4659000000-ba06d423dbc9a1411284	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 10V, Negative-QTOF	splash10-000i-0010900000-1993b134f4baa479671b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 20V, Negative-QTOF	splash10-059i-7493600000-7d4439852f60c6f6c622	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphanin 40V, Negative-QTOF	splash10-08fr-4970000000-ac9730f47392e5a1840d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glucoraphanin

METLIN ID

Not Available

PubChem Compound

6602383

PDB ID

Not Available

ChEBI ID

79311

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868021

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 Glucoraphanin (HMDB0038404)

MOL for HMDB0038404 (Glucoraphanin)

3D MOL for HMDB0038404 (Glucoraphanin)

3D SDF for HMDB0038404 (Glucoraphanin)

3D-SDF for HMDB0038404 (Glucoraphanin)

PDB for HMDB0038404 (Glucoraphanin)

3D PDB for HMDB0038404 (Glucoraphanin)

SMILES for HMDB0038404 (Glucoraphanin)

INCHI for HMDB0038404 (Glucoraphanin)

Structure for HMDB0038404 (Glucoraphanin)

3D Structure for HMDB0038404 (Glucoraphanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra