KEGG   COMPOUND: C16517Help
Entry
C16517                      Compound                               

Name
Indolylmethyl-desulfoglucosinolate;
Desulfoglucobrassicin
Formula
C16H20N2O6S
Exact mass
368.1042
Mol weight
368.4048
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
2.4.1.195       2.8.2.24
Other DBs
PubChem: 51090846
ChEBI: 80545
KNApSAcK: C00007398
NIKKAJI: J542.180B
KCF data Show

ATOM        25
            1   C8y C    25.0103  -15.5015
            2   C1b C    26.1767  -14.8155
            3   C2c C    27.3493  -15.4953
            4   S2a S    27.3369  -16.8490
            5   N2b N    28.5157  -14.8092
            6   C1y C    27.3555  -18.3147
            7   O2x O    26.1767  -18.9946
            8   C1y C    28.5282  -19.0008
            9   C1y C    26.1767  -20.3480
            10  C1y C    28.5920  -20.3544
            11  O1a O    29.6947  -18.3272
            12  C1y C    27.3493  -21.0280
            13  C1b C    25.0040  -21.0468
            14  O1a O    29.6884  -21.0405
            15  O1a O    27.3369  -22.3877
            16  O1a O    23.8189  -20.3793
            17  O1b O    29.8918  -15.1779
            18  C8y C    23.6981  -14.9305
            19  C8y C    22.7496  -16.0020
            20  N4x N    23.4755  -17.2353
            21  C8x C    24.8727  -16.9259
            22  C8x C    23.2543  -13.6027
            23  C8x C    21.8825  -13.3232
            24  C8x C    20.9339  -14.3947
            25  C8x C    21.3778  -15.7225
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     6   4 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1 #Up
            14   12  15 1 #Down
            15   13  16 1
            16   10  12 1
            17    5  17 1
            18    1  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    1  21 2
            23   18  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   19  25 2

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