KEGG   COMPOUND: C05837Help
Entry
C05837                      Compound                               

Name
Glucobrassicin;
Indolylmethyl glucosinolate
Formula
C16H20N2O9S2
Exact mass
448.061
Mol weight
448.468
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00380  Tryptophan metabolism
map00966  Glucosinolate biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01210  2-Oxocarboxylic acid metabolism
Module
M00370  Glucosinolate biosynthesis, tryptophan => glucobrassicin
Enzyme
2.8.2.24        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: 8130
ChEBI: 29028 64962
KNApSAcK: C00000125
3DMET: B05122
NIKKAJI: J37.088F
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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