Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:47 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038384

Secondary Accession Numbers

HMDB38384

Metabolite Identification

Common Name

Neoglucobrassicin

Description

Neoglucobrassicin, also known as MIMG, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, neoglucobrassicin has been detected, but not quantified in, several different foods, such as swedes, garden cress, Brussel sprouts, Chinese cabbages, and kohlrabis. This could make neoglucobrassicin a potential biomarker for the consumption of these foods. Neoglucobrassicin is widespread in Brassica species and found in the Cruciferae, Tovariaceae, Capparidaceae, and Resedaceae.

Structure

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


  Mrv1652306302018572D          

 31 33  0  0  0  0            999 V2000
10000.7388 9999.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.738810000.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.4510 9998.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4510 9997.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1654 9997.5851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1633 9999.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5750 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7516 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8838 9997.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.163310002.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.592010000.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.875610003.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.592010001.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.164010001.8851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.449510001.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.449510000.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.164010000.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.878510000.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.878510001.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.417910000.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3112 9999.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.224910000.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.082410000.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.567310001.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1984 9999.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9436 9998.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4957 9997.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3026 9998.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5575 9998.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0054 9999.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0256 9998.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 19  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  6  0  0  0
 17  6  1  1  0  0  0
 14 10  1  6  0  0  0
 18 11  1  6  0  0  0
 19 13  1  1  0  0  0
 21 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 20 30  1  0  0  0  0
 29 21  1  0  0  0  0
 21 31  1  0  0  0  0
 31  1  1  0  0  0  0
M  END

HMDB0038384
     RDKit          3D
Neoglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9812    1.7169   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.5888   -2.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.0034   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.4185   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.5413   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.6180   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.1062    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.5947    1.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.6915    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    3.0434    1.3465 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7459    4.1603    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    2.7361    0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    3.4537    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    1.0421    1.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.1843    0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1285    0.3265    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -0.3001   -0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3408    0.2444   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399   -0.3683   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.7859    0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9518   -2.5394   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -2.0673    0.9821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762   -1.6290    2.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -1.3000    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5898   -1.7284   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.4305   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5594    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -2.4171    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -2.1176   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.9981   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.1428   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    1.0356   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    2.7501   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.5562   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    2.3137   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.3447   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3498   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.3160    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.6263   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -0.1033   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    0.0525    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    1.3340   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5412    0.2806   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -1.9878    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -3.3029   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -3.1491    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.6070    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.5675    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.9923   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.7680    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -3.3035    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -2.7776   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.7976   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  3  1  0
 24 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 15 39  1  6
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv1652306302018572D          

 31 33  0  0  0  0            999 V2000
10000.7388 9999.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.738810000.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.4510 9998.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4510 9997.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1654 9997.5851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1633 9999.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5750 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7516 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8838 9997.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.163310002.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.592010000.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.875610003.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.592010001.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.164010001.8851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.449510001.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.449510000.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.164010000.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.878510000.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.878510001.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.417910000.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3112 9999.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.224910000.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.082410000.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.567310001.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1984 9999.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9436 9998.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4957 9997.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3026 9998.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5575 9998.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0054 9999.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0256 9998.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 19  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  6  0  0  0
 17  6  1  1  0  0  0
 14 10  1  6  0  0  0
 18 11  1  6  0  0  0
 19 13  1  1  0  0  0
 21 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 20 30  1  0  0  0  0
 29 21  1  0  0  0  0
 21 31  1  0  0  0  0
 31  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038384

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/t12-,14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
PKKMITFKYRCCOL-RTLJINITSA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.49

> <EXACT_MASS>
478.071587264

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22482485437163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-2.3833098454076973

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447138728249943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5140521076486655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3529458573740173

> <JCHEM_POLAR_SURFACE_AREA>
180.26999999999998

> <JCHEM_REFRACTIVITY>
108.89110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038384
     RDKit          3D
Neoglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9812    1.7169   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.5888   -2.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.0034   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.4185   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.5413   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.6180   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.1062    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.5947    1.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.6915    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    3.0434    1.3465 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7459    4.1603    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    2.7361    0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    3.4537    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    1.0421    1.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.1843    0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1285    0.3265    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -0.3001   -0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3408    0.2444   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399   -0.3683   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.7859    0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9518   -2.5394   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -2.0673    0.9821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762   -1.6290    2.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -1.3000    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5898   -1.7284   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.4305   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5594    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -2.4171    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -2.1176   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.9981   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.1428   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    1.0356   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    2.7501   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.5562   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    2.3137   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.3447   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3498   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.3160    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.6263   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -0.1033   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    0.0525    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    1.3340   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5412    0.2806   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -1.9878    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -3.3029   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -3.1491    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.6070    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.5675    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.9923   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.7680    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -3.3035    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -2.7776   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.7976   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  3  1  0
 24 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 15 39  1  6
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 30-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-20         0                                  
HETATM    1  C   UNK     0    8668.0468665.233   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0    8668.0468667.111   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0    8669.3758664.463   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0    8669.3758662.925   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0    8670.7098662.159   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0    8670.7058665.572   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8671.4738660.828   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8669.9368660.828   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8672.0508662.906   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8670.7058671.722   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8673.3728667.111   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8672.0348672.487   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8673.3728670.185   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8670.7068670.186   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8669.3728669.416   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8669.3728667.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8670.7068667.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8672.0408667.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8672.0408669.416   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8663.7138667.085   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8665.3818665.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.2208666.764   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8663.0878668.491   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8663.9928669.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8661.4378665.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.9618663.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.9928662.822   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8663.4988663.142   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8663.9748664.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8662.9438665.751   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8666.7148664.463   0.000  0.00  0.00           C+0
CONECT    1    2    3   31                                                  
CONECT    2    1   16                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7    8    9                                             
CONECT    6   17                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10   12   14                                                       
CONECT   11   18                                                            
CONECT   12   10                                                            
CONECT   13   19                                                            
CONECT   14   19   15   10                                                  
CONECT   15   14   16                                                       
CONECT   16   17   15    2                                                  
CONECT   17   16   18    6                                                  
CONECT   18   17   19   11                                                  
CONECT   19   14   18   13                                                  
CONECT   20   22   23   30                                                  
CONECT   21   22   29   31                                                  
CONECT   22   21   20                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   21                                                  
CONECT   30   29   25   20                                                  
CONECT   31   21    1                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0038384
HETATM    1  C1  UNL     1       5.981   1.717  -2.182  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.658   1.589  -2.641  1.00  0.00           O  
HETATM    3  N1  UNL     1       3.641   1.003  -1.923  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.368   1.418  -1.793  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.690   0.541  -0.992  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.281   0.618  -0.595  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.015   1.106   0.755  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.981   1.595   1.472  1.00  0.00           N  
HETATM    9  O2  UNL     1       2.276   1.691   1.045  1.00  0.00           O  
HETATM   10  S1  UNL     1       3.256   3.043   1.347  1.00  0.00           S  
HETATM   11  O3  UNL     1       2.746   4.160   0.476  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.654   2.736   0.900  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.242   3.454   2.955  1.00  0.00           O  
HETATM   14  S2  UNL     1      -1.645   1.042   1.407  1.00  0.00           S  
HETATM   15  C6  UNL     1      -2.801   0.184   0.354  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.128   0.326   0.834  1.00  0.00           O  
HETATM   17  C7  UNL     1      -4.930  -0.300  -0.122  1.00  0.00           C  
HETATM   18  C8  UNL     1      -6.341   0.244  -0.019  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.140  -0.368  -0.960  1.00  0.00           O  
HETATM   20  C9  UNL     1      -4.894  -1.786   0.217  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.952  -2.539  -0.945  1.00  0.00           O  
HETATM   22  C10 UNL     1      -3.599  -2.067   0.982  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.676  -1.629   2.286  1.00  0.00           O  
HETATM   24  C11 UNL     1      -2.492  -1.300   0.234  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.590  -1.728  -1.085  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.591  -0.430  -0.632  1.00  0.00           C  
HETATM   27  C13 UNL     1       2.489  -1.559   0.151  1.00  0.00           C  
HETATM   28  C14 UNL     1       3.546  -2.417   0.382  1.00  0.00           C  
HETATM   29  C15 UNL     1       4.759  -2.118  -0.205  1.00  0.00           C  
HETATM   30  C16 UNL     1       4.867  -0.998  -0.984  1.00  0.00           C  
HETATM   31  C17 UNL     1       3.825  -0.143  -1.219  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.681   1.036  -2.716  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.363   2.750  -2.414  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.104   1.556  -1.107  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.002   2.314  -2.272  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.253  -0.345  -0.856  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.260   1.350  -1.285  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.144   3.316   3.334  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.789   0.626  -0.651  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.575  -0.103  -1.154  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.698   0.053   1.019  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.278   1.334  -0.194  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.541   0.281  -1.575  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.742  -1.988   0.906  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.318  -3.303  -0.871  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.370  -3.149   0.917  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.607  -1.607   2.578  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.530  -1.568   0.674  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.423  -0.992  -1.724  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.530  -1.768   0.598  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.422  -3.303   1.011  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.623  -2.778  -0.042  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.838  -0.798  -1.431  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   31
CONECT    4    5    5   35
CONECT    5    6   26
CONECT    6    7   36   37
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   38
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   27   31
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   52
CONECT   30   31   31   53
END

HMDB0038384
     RDKit          3D
Neoglucobrassicin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9812    1.7169   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.5888   -2.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.0034   -1.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.4185   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.5413   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.6180   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.1062    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.5947    1.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.6915    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    3.0434    1.3465 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7459    4.1603    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    2.7361    0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    3.4537    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    1.0421    1.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.1843    0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1285    0.3265    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -0.3001   -0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3408    0.2444   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399   -0.3683   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.7859    0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9518   -2.5394   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -2.0673    0.9821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762   -1.6290    2.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -1.3000    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5898   -1.7284   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.4305   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5594    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -2.4171    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -2.1176   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.9981   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.1428   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    1.0356   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    2.7501   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.5562   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    2.3137   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.3447   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3498   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.3160    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.6263   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -0.1033   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    0.0525    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    1.3340   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5412    0.2806   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -1.9878    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -3.3029   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -3.1491    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.6070    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.5675    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.9923   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.7680    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -3.3035    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -2.7776   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.7976   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  3  1  0
 24 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 15 39  1  6
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methoxy-3-indolylmethyl glucosinolate	HMDB
1-Methoxy-3-indolylmethyl-glucosinolate	HMDB
1-Methoxy-3-indolylmethylglucosinolate	HMDB
1-Methoxyglucobrassicin	HMDB
MIMG	HMDB
Neoglucobrassicine	HMDB
NGBS CPD	MeSH
Neoglucobrassicin	HMDB

Chemical Formula

C₁₇H₂₂N₂O₁₀S₂

Average Molecular Weight

478.49

Monoisotopic Molecular Weight

478.071587264

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5187-84-8

SMILES

CON1C=C(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/t12-,14-,15+,16-,17+/m1/s1

InChI Key

PKKMITFKYRCCOL-RTLJINITSA-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
Oxane
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Monothioacetal
Organic sulfuric acid or derivatives
Pyrrole
Secondary alcohol
Sulfenyl compound
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038384)
Cytoplasm (HMDB: HMDB0038384)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038384)

Source

Exogenous

Exogenous (HMDB: HMDB0038384)

Food

Food (HMDB: HMDB0038384)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Endogenous

Plant

Plant (HMDB: HMDB0038384)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (PathBank: SMP0002445)

Role

Biological role

Nutrient (HMDB: HMDB0038384)
Quinone-reductase inducer (HMDB: HMDB0038384)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	121300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.89 m³·mol⁻¹	ChemAxon
Polarizability	45.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	198.53	30932474
DeepCCS	[M-H]-	196.651	30932474
DeepCCS	[M-2H]-	229.891	30932474
DeepCCS	[M+Na]+	204.271	30932474
AllCCS	[M+H]+	203.8	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.71 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	78.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2072.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	442.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	766.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	403.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1411.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	375.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	182.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	121.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoglucobrassicin	CON1C=C(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2	6115.4	Standard polar	33892256
Neoglucobrassicin	CON1C=C(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2	3106.5	Standard non polar	33892256
Neoglucobrassicin	CON1C=C(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2	4082.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoglucobrassicin,1TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	3844.1	Semi standard non polar	33892256
Neoglucobrassicin,1TMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	3842.7	Semi standard non polar	33892256
Neoglucobrassicin,1TMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3858.8	Semi standard non polar	33892256
Neoglucobrassicin,1TMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3842.5	Semi standard non polar	33892256
Neoglucobrassicin,1TMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	3893.3	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	3734.7	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #10	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3800.0	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3732.4	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3739.9	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	3772.7	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3793.5	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #6	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3789.0	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #7	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	3782.6	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #8	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3798.6	Semi standard non polar	33892256
Neoglucobrassicin,2TMS,isomer #9	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3804.1	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3700.1	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #10	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3751.9	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3696.7	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	3692.7	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3704.1	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3704.3	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #6	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3717.1	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #7	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3766.0	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #8	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3738.9	Semi standard non polar	33892256
Neoglucobrassicin,3TMS,isomer #9	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3736.9	Semi standard non polar	33892256
Neoglucobrassicin,4TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3689.0	Semi standard non polar	33892256
Neoglucobrassicin,4TMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C21	3687.6	Semi standard non polar	33892256
Neoglucobrassicin,4TMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3671.6	Semi standard non polar	33892256
Neoglucobrassicin,4TMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3695.8	Semi standard non polar	33892256
Neoglucobrassicin,4TMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3736.0	Semi standard non polar	33892256
Neoglucobrassicin,5TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	3682.3	Semi standard non polar	33892256
Neoglucobrassicin,5TMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C21	4022.0	Standard non polar	33892256
Neoglucobrassicin,1TBDMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	4084.6	Semi standard non polar	33892256
Neoglucobrassicin,1TBDMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	4074.6	Semi standard non polar	33892256
Neoglucobrassicin,1TBDMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4092.9	Semi standard non polar	33892256
Neoglucobrassicin,1TBDMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4083.4	Semi standard non polar	33892256
Neoglucobrassicin,1TBDMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	4126.7	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	4203.6	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #10	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4234.9	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4203.1	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4223.1	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21	4232.3	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4203.4	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #6	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4201.9	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #7	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	4214.7	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #8	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4206.1	Semi standard non polar	33892256
Neoglucobrassicin,2TBDMS,isomer #9	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4230.2	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #1	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4311.5	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #10	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4327.6	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #2	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4313.1	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #3	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C21	4327.0	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #4	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4309.1	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #5	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4336.0	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #6	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4364.0	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #7	CON1C=C(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4310.3	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #8	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C21	4309.3	Semi standard non polar	33892256
Neoglucobrassicin,3TBDMS,isomer #9	CON1C=C(C/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4323.5	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 - Neoglucobrassicin GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoglucobrassicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoglucobrassicin GC-MS ("Neoglucobrassicin,3TBDMS,#6" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Neoglucobrassicin 10V, Positive-QTOF	splash10-004i-0001900000-0041475901f3d4e7403a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoglucobrassicin 20V, Positive-QTOF	splash10-004i-0015900000-de251c36791d6bf8bf28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoglucobrassicin 40V, Positive-QTOF	splash10-0bt9-2239000000-5225bcc2f381915741a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoglucobrassicin 10V, Negative-QTOF	splash10-01t9-0500900000-80f9cfab5fa776c230a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoglucobrassicin 20V, Negative-QTOF	splash10-100r-3397300000-1beaee43cc53ee920f3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoglucobrassicin 40V, Negative-QTOF	splash10-0kur-1961000000-4d8cc1fa1eaf0de52703	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5485217

PDB ID

Not Available

ChEBI ID

27506

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867881

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 Neoglucobrassicin (HMDB0038384)

MOL for HMDB0038384 (Neoglucobrassicin)

3D MOL for HMDB0038384 (Neoglucobrassicin)

3D SDF for HMDB0038384 (Neoglucobrassicin)

3D-SDF for HMDB0038384 (Neoglucobrassicin)

PDB for HMDB0038384 (Neoglucobrassicin)

3D PDB for HMDB0038384 (Neoglucobrassicin)

SMILES for HMDB0038384 (Neoglucobrassicin)

INCHI for HMDB0038384 (Neoglucobrassicin)

Structure for HMDB0038384 (Neoglucobrassicin)

3D Structure for HMDB0038384 (Neoglucobrassicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra