KEGG   COMPOUND: C08563
Entry
C08563                      Compound                               
Name
Muscapurpurin
Formula
C18H14N2O10
Exact mass
418.0648
Mol weight
418.3112
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Others
    C08563  Muscapurpurin
Other DBs
CAS: 12624-19-0
PubChem: 10756
ChEBI: 7033
KNApSAcK: C00001602
3DMET: B02224
NIKKAJI: J2.766.286B
LinkDB
KCF data

ATOM        30
            1   N2y N    23.2400  -15.0500 #+
            2   C8y C    24.5700  -14.6300
            3   C1y C    22.4000  -13.9300
            4   C2b C    23.2400  -16.4500
            5   C8y C    24.5700  -13.2300
            6   C8y C    25.7600  -15.3300
            7   C1x C    23.1700  -12.8100
            8   C6a C    21.0000  -13.9300
            9   C2b C    21.9800  -17.1500
            10  C8x C    25.7600  -12.5300
            11  O7x O    26.9500  -14.6300
            12  O6a O    25.7600  -16.7300
            13  O6a O    20.0200  -12.9500
            14  O6a O    20.3000  -15.1200 #-
            15  C2y C    21.9800  -18.5500
            16  C8y C    26.9500  -13.2300
            17  C1x C    23.2400  -19.2500
            18  C2x C    20.7900  -19.2500
            19  C6a C    28.2100  -12.5300
            20  C1y C    23.2400  -20.6500
            21  C2y C    20.7900  -20.7200
            22  O6a O    29.4000  -13.2300
            23  O6a O    28.2100  -11.1300
            24  N1x N    22.0500  -21.3500
            25  C6a C    24.4300  -21.3500
            26  C6a C    19.6000  -21.4200
            27  O6a O    25.6900  -20.6500
            28  O6a O    24.4300  -22.7500
            29  O6a O    19.6000  -22.8200
            30  O6a O    18.4100  -20.7200
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 2
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30    5   7 1
            31   11  16 1
            32   21  24 1

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