KEGG   COMPOUND: C16517
Entry
C16517                      Compound                               

Name
Indolylmethyl-desulfoglucosinolate;
Desulfoglucobrassicin
Formula
C16H20N2O6S
Exact mass
368.1042
Mol weight
368.4048
Structure
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
Brite
Glycosides [BR:br08021]
 S-glycosides
  C16517  Indolylmethyl-desulfoglucosinolate
Other DBs
PubChem: 51090846
ChEBI: 80545
KNApSAcK: C00007398
NIKKAJI: J542.180B
LinkDB
KCF data

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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