KEGG   COMPOUND: C17274
Entry
C17274                      Compound                               

Name
Glucobarbarin;
2(R)-Hydroxy-2-phenylethyl glucosinolate
Formula
C15H21NO10S2
Exact mass
439.0607
Mol weight
439.4579
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from phenylalanine
    C17274  2(R)-Hydroxy-2-phenylethyl glucosinolate
Glycosides [BR:br08021]
 S-glycosides
  C17274  Glucobarbarin
Other DBs
PubChem: 96023679
ChEBI: 81001
NIKKAJI: J835.380H
LinkDB
KCF data

ATOM        28
            1   C1y C    19.3697  -16.9693
            2   O2x O    18.2152  -17.6376
            3   C1y C    20.5240  -17.6433
            4   S2a S    19.3521  -15.5219
            5   C1y C    18.2152  -18.9619
            6   C1y C    20.5181  -18.9678
            7   O1a O    21.6729  -16.9811
            8   C2c C    19.2937  -14.1916
            9   C1y C    19.3637  -19.6358
            10  C1b C    17.0548  -19.6535
            11  O1a O    21.6669  -19.6476
            12  N2b N    20.4424  -13.5119
            13  C1b C    18.0280  -13.4649
            14  O1a O    19.3521  -20.9719
            15  O1a O    15.8946  -19.0029
            16  O2a O    21.5911  -12.8379
            17  C1c C    16.7622  -14.1857
            18  S4a S    22.8452  -13.7814
            19  O1d O    23.9235  -12.5566
            20  O1d O    21.7375  -14.9358
            21  O1d O    24.1461  -14.5959
            22  C8y C    15.5484  -13.4753
            23  O1a O    16.7622  -15.5906
            24  C8x C    15.5484  -12.0704
            25  C8x C    14.3318  -11.3680
            26  C8x C    13.1151  -12.0704
            27  C8x C    13.1151  -13.4753
            28  C8x C    14.3318  -14.1778
BOND        29
            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   18  19 2
            19   18  20 2
            20   18  21 1
            21    6   9 1
            22   17  22 1
            23   17  23 1
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   22  28 1

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