KEGG   COMPOUND: C01957Help
Entry
C01957                      Compound                               

Name
Secologanate
Formula
C16H22O10
Exact mass
374.1213
Mol weight
374.3399
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Monoterpenoid biosynthesis
Biosynthesis of secondary metabolites
Enzyme
1.3.3.9         2.1.1.50
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Monoterpenoids (C10)
   Secoiridoids
    C01957  Secologanate
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        26
            1   C1y C    25.7826  -15.1227
            2   C1y C    25.7826  -13.7500
            3   C1y C    26.9624  -15.8177
            4   C2b C    24.6027  -15.8002
            5   C2y C    26.9624  -13.0667
            6   C1b C    24.6027  -13.0667
            7   O2a O    27.9436  -17.3946
            8   O2x O    28.1540  -15.1227
            9   C2a C    23.4287  -15.1110
            10  C2x C    28.1540  -13.7500
            11  C6a C    26.9566  -11.7117
            12  C4a C    23.4287  -13.7500
            13  C1y C    26.2030  -18.2358
            14  O6a O    28.1364  -11.0282
            15  O6a O    25.7709  -11.0341
            16  O4a O    22.2547  -13.0667
            17  O2x O    25.0233  -17.5523
            18  C1y C    26.2030  -19.5909
            19  C1y C    23.8433  -18.2358
            20  C1y C    25.0233  -20.2801
            21  O1a O    27.3887  -20.2801
            22  C1y C    23.8433  -19.5909
            23  C1b C    22.6753  -17.5523
            24  O1a O    25.0233  -21.6352
            25  O1a O    22.6753  -20.2801
            26  O1a O    21.6297  -18.4286
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    8  10 1
            27   20  22 1

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