KEGG   COMPOUND: C08417Help
Entry
C08417                      Compound                               

Name
Gluconasturtiin;
2-Phenylethyl glucosinolate
Formula
C15H21NO9S2
Exact mass
423.0658
Mol weight
423.4585
Structure
Mol fileKCF fileDB search
Pathway
map00966  Glucosinolate biosynthesis
map01110  Biosynthesis of secondary metabolites
map01210  2-Oxocarboxylic acid metabolism
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from phenylalanine
    C08417  2-Phenylethyl glucosinolate
BRITE hierarchy
Other DBs
CAS: 499-30-9
PubChem: 10613
ChEBI: 5413 79347
KNApSAcK: C00007350
NIKKAJI: J390.323K
LinkDB All DBs
KCF data Show

ATOM        27
            1   C1y C    19.4416  -17.0024
            2   S2a S    19.4241  -15.5810
            3   O2x O    18.2940  -17.6665
            4   C1y C    20.5776  -17.6722
            5   C2c C    19.3657  -14.2585
            6   C1y C    18.2940  -18.9830
            7   C1y C    20.5717  -18.9887
            8   O1a O    21.7193  -17.0140
            9   C1b C    18.1075  -13.5362
            10  N2b N    20.4959  -13.5887
            11  C1y C    19.4357  -19.6471
            12  C1b C    17.1579  -19.6645
            13  O1a O    21.7135  -19.6588
            14  C1b C    16.8549  -14.2469
            15  O2a O    21.6378  -12.9303
            16  O1a O    19.4241  -20.9694
            17  O1a O    15.9986  -19.0180
            18  C8y C    15.6024  -13.5188
            19  S4a S    22.8727  -13.8566
            20  C8x C    14.3502  -14.2411
            21  C8x C    15.6024  -12.0682
            22  O1d O    23.9447  -12.6448
            23  O1d O    21.7775  -14.9985
            24  O1d O    24.1602  -14.6664
            25  C8x C    13.0917  -13.5188
            26  C8x C    14.3443  -11.3459
            27  C8x C    13.0917  -12.0740
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   25  27 2
            27    7  11 1
            28   26  27 1

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