KEGG   COMPOUND: C08544Help
Entry
C08544                      Compound                               

Name
Gomphrenin-I
Formula
C24H26N2O13
Exact mass
550.1435
Mol weight
550.4688
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00965  Betalain biosynthesis
Enzyme
2.4.1.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08544  Gomphrenin-I
BRITE hierarchy
Other DBs
CAS: 17008-59-2
PubChem: 10737
ChEBI: 5518
KNApSAcK: C00001588
3DMET: B02214
NIKKAJI: J624.061E
KCF data Show

ATOM        39
            1   C8y C    28.4250  -14.7081
            2   N2y N    29.7479  -15.1452 #+
            3   C8y C    28.4367  -13.3151
            4   C8x C    27.2070  -15.3899
            5   C1y C    30.5813  -14.0204
            6   C2b C    29.7479  -16.5497
            7   C1x C    29.7655  -12.8840
            8   C8x C    27.2360  -12.6041
            9   C8y C    26.0122  -14.6848
            10  C6a C    31.9800  -14.0145
            11  C2b C    30.9602  -17.2550
            12  C8y C    26.0239  -13.2918
            13  O2a O    24.7941  -15.3666
            14  O6a O    32.6794  -12.8023
            15  O6a O    32.6794  -15.2326 #-
            16  C2y C    30.9602  -18.6594
            17  O1a O    24.8058  -12.5924
            18  C1y C    23.5937  -16.0776
            19  C1x C    29.7421  -19.3531
            20  C2x C    32.1724  -19.3531
            21  O2x O    22.3756  -15.4016
            22  C1y C    23.6227  -17.4823
            23  C1y C    29.7421  -20.7576
            24  C2y C    32.1724  -20.7576
            25  C1y C    21.1749  -16.1243
            26  C1y C    22.4280  -18.1991
            27  O1a O    24.8525  -18.1641
            28  N1x N    30.9602  -21.4627
            29  C6a C    28.5298  -21.4627
            30  C6a C    33.3847  -21.4627
            31  C1y C    21.1225  -17.5230
            32  C1b C    19.9452  -15.4482
            33  O1a O    22.4513  -19.6035
            34  O6a O    27.3119  -20.7576
            35  O6a O    28.5298  -22.8614
            36  O6a O    33.3847  -22.8614
            37  O6a O    34.6028  -20.7576
            38  O1a O    19.9978  -18.2398
            39  O1a O    18.7447  -16.1709
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  12 1
            41   24  28 1
            42   26  31 1

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