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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:42:25 UTC

Update Date

2021-09-24 03:42:25 UTC

HMDB ID

HMDB0303668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methoxyglucobrassicin

Description

4-methoxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-methoxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-methoxyglucobrassicin can be found in a number of food items such as broccoli, chinese mustard, chinese cabbage, and capers, which makes 4-methoxyglucobrassicin a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241217072D          

 31 33  0  0  0  0            999 V2000
    2.2994   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    1.2315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.2998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  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
 15 26  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303668
     RDKit          3D
4-Methoxyglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.5724   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4700   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -0.6812   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.9115   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892   -0.1126   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.9596    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.2177    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.1908    1.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    2.0173    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.9200    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3366    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.6613   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.3740   -1.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.7385   -2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.3089   -3.2515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1972    3.5501   -3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.6174   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    4.4617   -2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.1232   -1.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.8599    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.0094    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.3714    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.1075    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.3911    4.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.1390    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.7787    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.8371    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.3574   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.4623   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.3851   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.4002    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.1252   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.2846   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.2435   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.7415   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -0.3592   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    1.5617    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    2.9467    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    2.6162    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.7694    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.7060    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    4.0905   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.6743    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.5863    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.4337    3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.0469    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.5088    4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -2.2519    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -0.8214    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.2578   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.8798   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.5589   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.4967   -2.2418 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10 31  1  0
 31  3  1  0
 31  7  2  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv0541 02241217072D          

 31 33  0  0  0  0            999 V2000
    2.2994   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    1.2315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.2998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  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
 15 26  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303668

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(C\C(SC3OC(CO)C(O)C(O)C3O)=N\OS(O)(=O)=O)=CNC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-

> <INCHI_KEY>
IIAGSABLXRZUSE-UNOMPAQXSA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.071586314

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.759278955913445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.2536511100401904

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446550790312209

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.562480327532678

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3666320891423397

> <JCHEM_POLAR_SURFACE_AREA>
191.13

> <JCHEM_REFRACTIVITY>
107.69669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303668
     RDKit          3D
4-Methoxyglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.5724   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4700   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -0.6812   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.9115   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892   -0.1126   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.9596    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.2177    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.1908    1.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    2.0173    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.9200    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3366    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.6613   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.3740   -1.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.7385   -2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.3089   -3.2515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1972    3.5501   -3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.6174   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    4.4617   -2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.1232   -1.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.8599    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.0094    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.3714    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.1075    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.3911    4.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.1390    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.7787    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.8371    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.3574   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.4623   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.3851   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.4002    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.1252   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.2846   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.2435   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.7415   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -0.3592   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    1.5617    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    2.9467    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    2.6162    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.7694    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.7060    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    4.0905   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.6743    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.5863    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.4337    3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.0469    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.5088    4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -2.2519    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -0.8214    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.2578   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.8798   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.5589   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.4967   -2.2418 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10 31  1  0
 31  3  1  0
 31  7  2  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.292  -0.612   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.213  -1.839   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -0.153  -1.073   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.226   0.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.605  -0.459   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.759  -1.992   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.211  -0.306   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.832   0.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.678   1.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.904   2.913   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.285   2.299   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.145   2.606   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.919   1.687   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       0.461   2.299   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       1.840   1.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.686  -0.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.912  -1.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.912  -2.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.292  -3.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.752  -4.598   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.526  -5.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.992  -5.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.686  -3.679   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.154  -3.372   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.612  -4.751   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.219   2.146   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       3.373   3.679   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.285   4.905   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.518   2.913   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       4.752   4.293   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0       4.139   5.672   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1   19                                                       
CONECT    3    4                                                            
CONECT    4    3    5   13                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    5    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17    1   16   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   15   27                                                       
CONECT   27   26   30                                                       
CONECT   28   30                                                            
CONECT   29   30                                                            
CONECT   30   27   28   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0303668
HETATM    1  C1  UNL     1      -2.742  -2.572  -1.878  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.561  -1.470  -1.031  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.628  -0.681  -0.649  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.920  -0.912  -1.060  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.989  -0.113  -0.670  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.746   0.960   0.165  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.462   1.218   0.595  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.981   2.191   1.402  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.656   2.017   1.521  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.289   0.920   0.781  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.940   0.337   0.603  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.365   0.661  -0.725  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.074   1.374  -1.529  1.00  0.00           N  
HETATM   14  O2  UNL     1      -0.650   1.739  -2.782  1.00  0.00           O  
HETATM   15  S1  UNL     1      -0.285   3.309  -3.251  1.00  0.00           S  
HETATM   16  O3  UNL     1       1.197   3.550  -3.307  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.816   3.617  -4.643  1.00  0.00           O  
HETATM   18  O5  UNL     1      -0.939   4.462  -2.227  1.00  0.00           O  
HETATM   19  S2  UNL     1       1.227   0.123  -1.248  1.00  0.00           S  
HETATM   20  C11 UNL     1       2.070  -0.860   0.054  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.319  -0.009   1.088  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.240  -0.371   2.018  1.00  0.00           C  
HETATM   23  C13 UNL     1       2.650  -1.108   3.216  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.755  -1.391   4.053  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.422  -1.139   1.520  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.584  -0.779   2.190  1.00  0.00           O  
HETATM   27  C15 UNL     1       4.535  -0.837   0.021  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.683  -1.357  -0.516  1.00  0.00           O  
HETATM   29  C16 UNL     1       3.285  -1.462  -0.595  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.280  -1.385  -1.966  1.00  0.00           O  
HETATM   31  C17 UNL     1      -3.423   0.400   0.186  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.650  -3.125  -1.574  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.883  -3.285  -1.803  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.891  -2.243  -2.926  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.142  -1.742  -1.713  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.988  -0.359  -1.039  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.593   1.562   0.450  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.532   2.947   1.856  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.964   2.616   2.091  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.983  -0.769   0.690  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.239   0.706   1.367  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.538   4.091  -1.546  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.343  -1.674   0.323  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.653   0.586   2.457  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.999  -0.434   3.821  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.154  -2.047   2.933  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.211  -0.509   4.194  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.245  -2.252   1.567  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.345  -0.821   1.527  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.447   0.258  -0.082  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.911  -0.880  -1.355  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.341  -2.559  -0.333  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.972  -0.497  -2.242  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8   31   31
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   31
CONECT   11   12   40   41
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   42
CONECT   19   20
CONECT   20   21   29   43
CONECT   21   22
CONECT   22   23   25   44
CONECT   23   24   45   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   29   50
CONECT   28   51
CONECT   29   30   52
CONECT   30   53
END

HMDB0303668
     RDKit          3D
4-Methoxyglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7420   -2.5724   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4700   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -0.6812   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.9115   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892   -0.1126   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.9596    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.2177    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.1908    1.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    2.0173    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.9200    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3366    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.6613   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.3740   -1.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.7385   -2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.3089   -3.2515 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1972    3.5501   -3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.6174   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    4.4617   -2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.1232   -1.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.8599    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.0094    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.3714    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.1075    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.3911    4.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.1390    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.7787    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.8371    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.3574   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.4623   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.3851   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.4002    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.1252   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.2846   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.2435   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.7415   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -0.3592   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929    1.5617    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    2.9467    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    2.6162    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.7694    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.7060    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    4.0905   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.6743    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.5863    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.4337    3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.0469    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.5088    4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -2.2519    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -0.8214    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.2578   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.8798   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.5589   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.4967   -2.2418 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10 31  1  0
 31  3  1  0
 31  7  2  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate	Generator
{[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate	Generator
{[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid	Generator
Methoxyglucobrassicin	MeSH

Chemical Formula

C₁₇H₂₂N₂O₁₀S₂

Average Molecular Weight

478.494

Monoisotopic Molecular Weight

478.071586314

IUPAC Name

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

Traditional Name

[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(C\C(SC3OC(CO)C(O)C(O)C3O)=N\OS(O)(=O)=O)=CNC2=CC=C1

InChI Identifier

InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-

InChI Key

IIAGSABLXRZUSE-UNOMPAQXSA-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

Not Available

Swede (FooDB: FOOD00028)

Herb and spice

Herb

Turnip (FooDB: FOOD00036)
Watercress (FooDB: FOOD00158)

Spice

Capers (FooDB: FOOD00039)

Process

Not Available

Role

Not Available

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
logP	-0.95	ALOGPS
logP	-2.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.7 m³·mol⁻¹	ChemAxon
Polarizability	44.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	204.018	32859911
AllCCS	[M+H-H2O]+	202.005	32859911
AllCCS	[M+Na]+	206.382	32859911
AllCCS	[M+NH4]+	205.858	32859911
AllCCS	[M-H]-	196.459	32859911
AllCCS	[M+Na-2H]-	197.078	32859911
AllCCS	[M+HCOO]-	197.901	32859911
DeepCCS	[M+H]+	204.925	30932474
DeepCCS	[M-H]-	202.018	30932474
DeepCCS	[M-2H]-	236.609	30932474
DeepCCS	[M+Na]+	212.775	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxyglucobrassicin,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)=C[NH]2	3829.8	Semi standard non polar	33892256
4-Methoxyglucobrassicin,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)=C[NH]2	3999.5	Standard non polar	33892256
4-Methoxyglucobrassicin,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)=C[NH]2	4887.1	Standard polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	3861.8	Semi standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	3670.1	Standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	5060.6	Standard polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O)=CN2[Si](C)(C)C	3873.7	Semi standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O)=CN2[Si](C)(C)C	4049.9	Standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C1O)=CN2[Si](C)(C)C	5092.0	Standard polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	3867.6	Semi standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	4094.9	Standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CN2[Si](C)(C)C	5140.1	Standard polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)=CN2[Si](C)(C)C	3880.3	Semi standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)=CN2[Si](C)(C)C	4063.6	Standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,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[Si](C)(C)C)=CN2[Si](C)(C)C	5107.6	Standard polar	33892256
4-Methoxyglucobrassicin,5TMS,isomer #6	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)=CN2[Si](C)(C)C	3873.1	Semi standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,isomer #6	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)=CN2[Si](C)(C)C	4000.4	Standard non polar	33892256
4-Methoxyglucobrassicin,5TMS,isomer #6	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)=CN2[Si](C)(C)C	5020.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 10V, Positive-QTOF	splash10-03fs-0914800000-4d5aad1570749ca434b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 20V, Positive-QTOF	splash10-0301-0859000000-29e51d3e9f8d318bcc5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 40V, Positive-QTOF	splash10-03di-5900000000-fe5479af85e42b6fbf20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 10V, Negative-QTOF	splash10-014i-3239100000-03f8f90ee4cc7936ca8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 20V, Negative-QTOF	splash10-001i-7790000000-85cc20b8a69f5d861372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 40V, Negative-QTOF	splash10-01x0-5940000000-bfcaef5269117131d68d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 10V, Positive-QTOF	splash10-004i-0000900000-cbc1326423caf986d0e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 20V, Positive-QTOF	splash10-004r-1117900000-a202168048c7c41d8594	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 40V, Positive-QTOF	splash10-08fr-2119000000-2e6982c44e6afb72fff2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 10V, Negative-QTOF	splash10-004i-0000900000-f89902d5be9e6ccad955	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 20V, Negative-QTOF	splash10-1000-4789500000-795c52a08146e04e1662	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxyglucobrassicin 40V, Negative-QTOF	splash10-0mji-2951000000-6e106a6cbfa13a217880	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB017767

KNApSAcK ID

Not Available

Chemspider ID

4816047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6122984

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Methoxyglucobrassicin (HMDB0303668)

MOL for HMDB0303668 (4-Methoxyglucobrassicin)

3D MOL for HMDB0303668 (4-Methoxyglucobrassicin)

3D SDF for HMDB0303668 (4-Methoxyglucobrassicin)

3D-SDF for HMDB0303668 (4-Methoxyglucobrassicin)

PDB for HMDB0303668 (4-Methoxyglucobrassicin)

3D PDB for HMDB0303668 (4-Methoxyglucobrassicin)

SMILES for HMDB0303668 (4-Methoxyglucobrassicin)

INCHI for HMDB0303668 (4-Methoxyglucobrassicin)

Structure for HMDB0303668 (4-Methoxyglucobrassicin)

3D Structure for HMDB0303668 (4-Methoxyglucobrassicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra