KEGG   COMPOUND: C08427Help
Entry
C08427                      Compound                               

Name
Sinigrin;
2-Propenyl glucosinolate
Formula
C10H17NO9S2
Exact mass
359.0345
Mol weight
359.3733
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08427  2-Propenyl glucosinolate
BRITE hierarchy
Other DBs
CAS: 3952-98-5
PubChem: 10622
ChEBI: 79317 9162
KNApSAcK: C00001488
NIKKAJI: J9.587G
LinkDB All DBs
KCF data Show

ATOM        22
            1   C1y C    18.1019  -16.3960
            2   O2x O    16.9380  -17.0594
            3   C1y C    19.2482  -17.0651
            4   S2a S    18.0786  -14.9469
            5   C1y C    16.9380  -18.3919
            6   C1y C    19.2423  -18.3978
            7   O1a O    20.3946  -16.4076
            8   C2c C    18.0259  -13.6260
            9   C1y C    18.0959  -19.0612
            10  C1b C    15.7859  -19.0786
            11  O1a O    20.3888  -19.0728
            12  N2b N    19.1666  -12.9451
            13  C1b C    16.7518  -12.8985
            14  O1a O    18.0786  -20.3936
            15  O1a O    14.6279  -18.4211
            16  O2a O    20.3129  -12.2701
            17  C2b C    15.4890  -13.6144
            18  S4a S    21.5641  -13.2127
            19  C2a C    14.2204  -12.8752
            20  O1d O    22.6465  -11.9908
            21  O1d O    20.5227  -14.3650
            22  O1d O    22.8618  -14.0275
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22    6   9 1

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