KEGG   COMPOUND: C05837Help
Entry
C05837                      Compound                               

Name
Glucobrassicin;
Indolylmethyl glucosinolate
Formula
C16H20N2O9S2
Exact mass
448.061
Mol weight
448.468
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Tryptophan metabolism
Glucosinolate biosynthesis
Biosynthesis of secondary metabolites
2-Oxocarboxylic acid metabolism
Module
M00370  
Glucosinolate biosynthesis, tryptophan => glucobrassicin
Enzyme
2.8.2.-         3.2.1.147
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from tryptophan
    C05837  Glucobrassicin
BRITE hierarchy
Other DBs
CAS: 
4356-52-9
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C8y C    25.4125  -15.1221
            2   C1b C    26.5587  -14.4479
            3   C2c C    27.7110  -15.1160
            4   S2a S    27.6988  -16.4462
            5   N2b N    28.8572  -14.4418
            6   C1y C    27.7171  -17.8865
            7   O2a O    30.0035  -13.7676
            8   O2x O    26.5587  -18.5547
            9   C1y C    28.8695  -18.5607
            10  S4a S    31.2539  -14.7052
            11  C1y C    26.5587  -19.8846
            12  C1y C    28.8634  -19.8909
            13  O1a O    30.0158  -17.8988
            14  O1d O    32.5532  -15.5206
            15  O1d O    32.3326  -13.4855
            16  O1d O    30.1445  -15.8576
            17  C1y C    27.7110  -20.5528
            18  C1b C    25.4063  -20.5713
            19  O1a O    30.0096  -20.5651
            20  O1a O    27.6988  -21.8890
            21  O1a O    24.2418  -19.9154
            22  C8y C    24.1261  -14.5618
            23  C8y C    23.1957  -15.6121
            24  N4x N    23.9071  -16.8215
            25  C8x C    25.2772  -16.5187
            26  C8x C    23.6826  -13.2339
            27  C8x C    22.3109  -12.9540
            28  C8x C    21.3806  -14.0043
            29  C8x C    21.8240  -15.3322
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     6   4 1 #Up
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   10  15 2
            15   10  16 2
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21   12  17 1
            22    1  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26    1  25 2
            27   22  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   23  29 2

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