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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:13:48 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036986

Secondary Accession Numbers

HMDB36986

Metabolite Identification

Common Name

1,4-Dimethoxyglucobrassicin

Description

1,4-Dimethoxyglucobrassicin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 1,4-Dimethoxyglucobrassicin has been detected, but not quantified in, brassicas. This could make 1,4-dimethoxyglucobrassicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Dimethoxyglucobrassicin.

Structure

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


  Mrv0541 05061309302D          

 33 35  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.7997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 28  1  1  0  0  0  0
 28 11  1  0  0  0  0
 29  2  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 13  1  0  0  0  0
 32 18  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  2  0  0  0  0
 33 27  2  0  0  0  0
 33 31  1  0  0  0  0
M  END

HMDB0036986
     RDKit          3D
1,4-Dimethoxyglucobrassicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.3091   -2.8160   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.8091   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.6845   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.5573   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    0.5697   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    1.5586   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.4154   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.3076   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.4268    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.4846    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4184    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -1.5147    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.7226    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -3.7849    2.2920 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5075   -3.3020    3.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.9498    2.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -5.3245    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.1041    0.9967 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.9113    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.4641   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.7077   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    2.1592   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.3455   -2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.2201   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -1.0898   -1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.3180    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -0.5053    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.0616    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.3728    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.6449    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    2.2124    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.4271    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    3.6677    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -3.6573   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -2.3622   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.1699   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.3422   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.6868   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    2.4533   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2292    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.5335    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -5.8359    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.9063    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.1327   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    2.3183   -2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    2.8822   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    2.8223   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.8215   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.2390   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.3683    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -1.1103    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.0017    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.3776   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.1108    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    4.4847    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    2.7492    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    4.0566    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  3  1  0
 28 19  1  0
 31  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
M  END


  Mrv0541 05061309302D          

 33 35  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.7997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 28  1  1  0  0  0  0
 28 11  1  0  0  0  0
 29  2  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 13  1  0  0  0  0
 32 18  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  2  0  0  0  0
 33 27  2  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036986

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+

> <INCHI_KEY>
OTCXWQPXFQXGTP-CPNJWEJPSA-N

> <FORMULA>
C18H24N2O11S2

> <MOLECULAR_WEIGHT>
508.52

> <EXACT_MASS>
508.082151

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
48.247079489516956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.5925990810351767

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44713856275477

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6144175121672157

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41697047171225676

> <JCHEM_POLAR_SURFACE_AREA>
189.49999999999997

> <JCHEM_REFRACTIVITY>
115.35429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036986
     RDKit          3D
1,4-Dimethoxyglucobrassicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.3091   -2.8160   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.8091   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.6845   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.5573   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    0.5697   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    1.5586   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.4154   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.3076   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.4268    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.4846    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4184    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -1.5147    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.7226    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -3.7849    2.2920 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5075   -3.3020    3.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.9498    2.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -5.3245    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.1041    0.9967 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.9113    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.4641   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.7077   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    2.1592   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.3455   -2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.2201   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -1.0898   -1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.3180    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -0.5053    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.0616    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.3728    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.6449    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    2.2124    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.4271    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    3.6677    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -3.6573   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -2.3622   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.1699   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.3422   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.6868   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    2.4533   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2292    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.5335    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -5.8359    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.9063    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.1327   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    2.3183   -2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    2.8822   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    2.8223   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.8215   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.2390   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.3683    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -1.1103    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.0017    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.3776   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.1108    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    4.4847    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    2.7492    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    4.0566    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  3  1  0
 28 19  1  0
 31  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  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       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.973  -8.943   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.449  -7.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.956  -7.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.431  -5.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.310  -1.116   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       3.004 -10.088   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.986  -8.303   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.938  -5.374   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.275   2.637   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.900   2.523   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.389   0.462   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.419  -6.334   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.785   0.348   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       0.864  -3.725   0.000  0.00  0.00           S+0
HETATM   33  S   UNK     0      -0.245   1.493   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    9   13                                                       
CONECT    7    9   20                                                       
CONECT    8   12   21                                                       
CONECT    9    6    7   14                                                  
CONECT   10    4   14   20                                                  
CONECT   11    5   14   28                                                  
CONECT   12    8   15   30                                                  
CONECT   13    6   19   32                                                  
CONECT   14    9   10   11                                                  
CONECT   15   12   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   30   32                                                  
CONECT   19   13   31                                                       
CONECT   20    7   10   29                                                  
CONECT   21    8                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   33                                                            
CONECT   26   33                                                            
CONECT   27   33                                                            
CONECT   28    1   11                                                       
CONECT   29    2   20                                                       
CONECT   30   12   18                                                       
CONECT   31   19   33                                                       
CONECT   32   13   18                                                       
CONECT   33   25   26   27   31                                             
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0036986
HETATM    1  C1  UNL     1      -2.309  -2.816  -1.907  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.302  -1.809  -0.918  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.060  -0.684  -1.090  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.822  -0.557  -2.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.584   0.570  -2.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.589   1.559  -1.461  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.826   1.415  -0.327  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.048   0.308  -0.105  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.400   0.427   1.101  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.462  -0.485   1.755  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.089  -0.418   1.192  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.486  -1.515   0.862  1.00  0.00           N  
HETATM   13  O2  UNL     1      -0.136  -2.723   1.020  1.00  0.00           O  
HETATM   14  S1  UNL     1       0.189  -3.785   2.292  1.00  0.00           S  
HETATM   15  O3  UNL     1      -0.507  -3.302   3.515  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.662  -3.950   2.499  1.00  0.00           O  
HETATM   17  O5  UNL     1      -0.426  -5.325   1.928  1.00  0.00           O  
HETATM   18  S2  UNL     1       0.774   1.104   0.997  1.00  0.00           S  
HETATM   19  C11 UNL     1       2.394   0.911   0.299  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.349   0.464  -1.016  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.556   0.708  -1.632  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.685   2.159  -2.073  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.917   2.346  -2.687  1.00  0.00           O  
HETATM   24  C14 UNL     1       4.763   0.220  -0.917  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.035  -1.090  -1.332  1.00  0.00           O  
HETATM   26  C15 UNL     1       4.718   0.318   0.569  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.676  -0.505   1.125  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.302  -0.062   1.024  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.128  -1.373   0.549  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.803   1.645   1.620  1.00  0.00           C  
HETATM   31  N2  UNL     1      -3.651   2.212   0.750  1.00  0.00           N  
HETATM   32  O11 UNL     1      -4.275   3.427   0.888  1.00  0.00           O  
HETATM   33  C18 UNL     1      -5.406   3.668   1.678  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.622  -3.657  -1.669  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.915  -2.362  -2.840  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.341  -3.170  -2.117  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.816  -1.342  -2.993  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.182   0.687  -3.296  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.207   2.453  -1.621  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.376  -0.229   2.831  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.826  -1.533   1.727  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.507  -5.836   2.771  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.908   1.906   0.376  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.504   0.133  -2.610  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.907   2.318  -2.862  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.605   2.882  -1.256  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.539   2.822  -2.060  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.638   0.821  -1.270  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.993  -1.239  -1.261  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.958   1.368   0.871  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.287  -1.110   1.823  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.269   0.002   2.111  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.932  -1.378  -0.421  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.521   2.111   2.552  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.984   4.485   1.180  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.039   2.749   1.799  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.141   4.057   2.686  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   39
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10   30   30
CONECT   10   11   40   41
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   42
CONECT   18   19
CONECT   19   20   28   43
CONECT   20   21
CONECT   21   22   24   44
CONECT   22   23   45   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   32
CONECT   32   33
CONECT   33   55   56   57
END

HMDB0036986
     RDKit          3D
1,4-Dimethoxyglucobrassicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.3091   -2.8160   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.8091   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.6845   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.5573   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    0.5697   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    1.5586   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.4154   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.3076   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.4268    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.4846    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4184    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -1.5147    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.7226    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -3.7849    2.2920 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5075   -3.3020    3.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.9498    2.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -5.3245    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.1041    0.9967 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.9113    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.4641   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.7077   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    2.1592   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.3455   -2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.2201   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -1.0898   -1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.3180    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -0.5053    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.0616    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.3728    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.6449    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    2.2124    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.4271    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    3.6677    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -3.6573   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -2.3622   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.1699   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.3422   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.6868   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    2.4533   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2292    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.5335    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -5.8359    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.9063    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.1327   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    2.3183   -2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    2.8822   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    2.8223   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.8215   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.2390   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.3683    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -1.1103    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.0017    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.3776   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.1108    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    4.4847    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    2.7492    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    4.0566    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  3  1  0
 28 19  1  0
 31  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[(e)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate	HMDB
{[(e)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate	HMDB
{[(e)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid	HMDB
1,4-Dimethoxyindol-3-ylmethylglucosinolate	HMDB
1,4-Dimethoxyglucobrassicin	MeSH

Chemical Formula

C₁₈H₂₄N₂O₁₁S₂

Average Molecular Weight

508.52

Monoisotopic Molecular Weight

508.082151

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC

InChI Identifier

InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+

InChI Key

OTCXWQPXFQXGTP-CPNJWEJPSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
Oxane
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Monothioacetal
Organic sulfuric acid or derivatives
Pyrrole
Secondary alcohol
Polyol
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Primary alcohol
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036986)
Cytoplasm (HMDB: HMDB0036986)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036986)

Source

Exogenous

Food

Food (HMDB: HMDB0036986)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0036986)

Not Available

Nutrient (HMDB: HMDB0036986)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.35 m³·mol⁻¹	ChemAxon
Polarizability	48.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.257	30932474
DeepCCS	[M-H]-	204.159	30932474
DeepCCS	[M-2H]-	239.001	30932474
DeepCCS	[M+Na]+	215.166	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.6	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dimethoxyglucobrassicin	CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC	6313.3	Standard polar	33892256
1,4-Dimethoxyglucobrassicin	CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC	3261.4	Standard non polar	33892256
1,4-Dimethoxyglucobrassicin	CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC	4397.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dimethoxyglucobrassicin,1TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)=CN2OC	4196.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=CN2OC	4160.8	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=CN2OC	4146.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=CN2OC	4164.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O)=CN2OC	4258.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)=CN2OC	4051.9	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #10	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=CN2OC	4090.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)=CN2OC	4033.5	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)=CN2OC	4043.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)=CN2OC	4099.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CN2OC	4045.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #6	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2OC	4044.8	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #7	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=CN2OC	4080.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #8	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	4058.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TMS,isomer #9	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=CN2OC	4060.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CN2OC	3963.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #10	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3967.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2OC	3950.8	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)=CN2OC	3958.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3970.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)=CN2OC	3953.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #6	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)=CN2OC	3958.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #7	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3971.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #8	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CN2OC	3969.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TMS,isomer #9	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2OC	3973.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,4TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3879.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,4TMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CN2OC	3878.0	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,4TMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2OC	3874.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,4TMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3888.5	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,4TMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3891.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,5TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	3813.0	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,5TMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CN2OC	4066.6	Standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TBDMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)=CN2OC	4437.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TBDMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CN2OC	4431.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TBDMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4421.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TBDMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4430.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,1TBDMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O)=CN2OC	4494.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CN2OC	4514.9	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #10	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4566.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4520.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4502.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)=CN2OC	4542.5	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4525.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #6	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4517.6	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #7	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CN2OC	4561.0	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #8	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4534.5	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,2TBDMS,isomer #9	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4542.7	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #1	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4602.5	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #10	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4602.3	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #2	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4571.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #3	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CN2OC	4608.7	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #4	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4591.1	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #5	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4598.2	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #6	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4601.8	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #7	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4567.8	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #8	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CN2OC	4600.4	Semi standard non polar	33892256
1,4-Dimethoxyglucobrassicin,3TBDMS,isomer #9	COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CN2OC	4607.6	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 - 1,4-Dimethoxyglucobrassicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9300500000-9149d9b6649808c15106	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dimethoxyglucobrassicin GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4632039000-7ca1d53b53932fa2415a	2017-10-06	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 - 1,4-Dimethoxyglucobrassicin 10V, Positive-QTOF	splash10-052e-1907850000-88215189a3eb8a46b356	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 20V, Positive-QTOF	splash10-0imj-0239000000-55ef3e5c9a06b91fb323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 40V, Positive-QTOF	splash10-0a4l-9302000000-c8e5edbb937ea0345c82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 10V, Negative-QTOF	splash10-0002-2109000000-d90194c3eb158e0ce244	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 20V, Negative-QTOF	splash10-01q9-6295000000-212211f26552d4a2bc1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 40V, Negative-QTOF	splash10-03di-7925000000-b16486e16171f1f9aa1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 10V, Negative-QTOF	splash10-0a4i-0400090000-c5ff7dfc5c1d5e20e47c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 20V, Negative-QTOF	splash10-0bu1-2239520000-7fe0d4cf07821bc73f8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 40V, Negative-QTOF	splash10-0002-0902000000-82ad95645f5a10fd40fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 10V, Positive-QTOF	splash10-0a4i-0000190000-f362d79f0a65cc18d48e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 20V, Positive-QTOF	splash10-0a4i-0002900000-14ba9963e7a5cf21b3d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dimethoxyglucobrassicin 40V, Positive-QTOF	splash10-000f-3139300000-98bb2be7c66a06b30f08	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015958

KNApSAcK ID

Not Available

Chemspider ID

35014339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752125

PDB ID

Not Available

ChEBI ID

169561

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 1,4-Dimethoxyglucobrassicin (HMDB0036986)

MOL for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

3D MOL for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

3D SDF for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

3D-SDF for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

PDB for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

3D PDB for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

SMILES for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

INCHI for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

Structure for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

3D Structure for HMDB0036986 (1,4-Dimethoxyglucobrassicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra