KEGG   COMPOUND: C18070Help
Entry
C18070                      Compound                               

Name
N1,N5,N10-Tricaffeoyl spermidine
Formula
C34H37N3O9
Exact mass
631.253
Mol weight
631.6723
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00940  Phenylpropanoid biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
1.14.13.-       2.1.1.-
Other DBs
PubChem: 96024288
ChEBI: 81478
NIKKAJI: J682.359I
KCF data Show

ATOM        46
            1   C8y C     8.1901  -14.6303
            2   C8y C     8.1901  -16.0303
            3   C8x C     9.4026  -16.7303
            4   C8x C    10.6151  -16.0303
            5   C8y C    10.6151  -14.6303
            6   C8x C     9.4026  -13.9303
            7   C2b C    11.8526  -13.9303
            8   C2b C    13.0651  -14.6303
            9   C5a C    14.2776  -13.9303
            10  N1b N    15.4901  -14.6303
            11  C1b C    16.7026  -13.9303
            12  C1b C    17.9150  -14.6303
            13  C1b C    19.1274  -13.9303
            14  N1c N    20.3399  -14.6303
            15  C1b C    21.5524  -13.9303
            16  C1b C    22.7649  -14.6303
            17  C1b C    23.9773  -13.9303
            18  C1b C    25.1897  -14.6303
            19  N1b N    26.4023  -13.9303
            20  C5a C    27.6147  -14.6303
            21  C2b C    28.8271  -13.9303
            22  C2b C    30.0396  -14.6303
            23  C8y C    31.2520  -13.9303
            24  O1a O     6.9777  -16.7303
            25  O5a O    14.2776  -12.5302
            26  C5a C    20.3399  -16.0303
            27  O5a O    19.1505  -16.7173
            28  C2b C    21.5752  -16.7436
            29  C2b C    21.5752  -18.1437
            30  C8y C    22.7876  -18.8437
            31  C8x C    22.7876  -20.2437
            32  C8x C    24.0001  -20.9437
            33  C8y C    25.2125  -20.2437
            34  C8y C    25.2125  -18.8437
            35  C8x C    24.0001  -18.1437
            36  O1a O    26.4103  -20.9351
            37  O5a O    27.6147  -16.0299
            38  C8x C    32.4645  -14.6303
            39  C8y C    33.6770  -13.9303
            40  C8y C    33.6770  -12.5302
            41  C8x C    32.4645  -11.8302
            42  C8x C    31.2520  -12.5302
            43  O1a O    34.8847  -11.8329
            44  O1a O     6.9775  -13.9301
            45  O1a O    26.4214  -18.1457
            46  O1a O    34.8841  -14.6272
BOND        48
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24    2  24 1
            25    9  25 2
            26   14  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   30  35 2
            37   33  36 1
            38   20  37 2
            39   23  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   23  42 1
            45   40  43 1
            46    1  44 1
            47   34  45 1
            48   39  46 1

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