KEGG   COMPOUND: C01527Help
Entry
C01527                      Compound                               

Name
Scopolin
Formula
C16H18O9
Exact mass
354.0951
Mol weight
354.3087
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylpropanoid biosynthesis
Biosynthesis of phenylpropanoids
Biosynthesis of secondary metabolites
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Coumarins
    C01527  Scopolin
BRITE hierarchy
Other DBs
CAS: 
531-44-2
PubChem: 
ChEBI: 
ChEMBL: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C8y C    28.6665  -18.9492
            2   C8y C    28.6665  -20.3476
            3   C8x C    29.8775  -21.0468
            4   C8y C    31.0886  -20.3476
            5   C8y C    31.0886  -18.9492
            6   C8x C    29.8775  -18.2500
            7   C8x C    27.4555  -18.2500
            8   C8x C    26.2444  -18.9492
            9   C8y C    26.2444  -20.3476
            10  O7x O    27.4555  -21.0468
            11  O2a O    32.3183  -21.0578
            12  O2a O    32.3183  -18.2390
            13  C1a C    32.3183  -16.8406
            14  O6a O    25.0147  -21.0578
            15  C1y C    33.5293  -21.7570
            16  O2x O    33.5296  -23.1440
            17  C1y C    34.7409  -23.8430
            18  C1y C    35.9518  -23.1436
            19  C1y C    35.9515  -21.7566
            20  C1y C    34.7403  -21.0576
            21  C1b C    34.7411  -25.2420
            22  O1a O    35.9586  -25.9447
            23  O1a O    37.1530  -23.8370
            24  O1a O    37.1569  -21.0603
            25  O1a O    34.7400  -19.6484
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    4  11 1
            13    5  12 1
            14   12  13 1
            15    9  14 2
            16   15  11 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   17  21 1 #Up
            24   21  22 1
            25   18  23 1 #Down
            26   19  24 1 #Up
            27   20  25 1 #Down

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