KEGG   COMPOUND: C16523Help
Entry
C16523                      Compound                               

Name
3'-N-Debenzoyl-2'-deoxytaxol;
beta-Phenylalanoyl baccatin III;
13-O-beta-Phenylalanoylbaccatin III
Formula
C40H47NO12
Exact mass
733.3098
Mol weight
733.8007
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00904  Diterpenoid biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
1.14.-.-        2.3.2.-
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C16523  3'-N-Debenzoyl-2'-deoxytaxol
BRITE hierarchy
Other DBs
PubChem: 51090852
ChEBI: 74030
NIKKAJI: J2.803.547K
KCF data Show

ATOM        53
            1   C1y C    27.9997   -9.7959
            2   C1z C    29.1112  -10.4211
            3   C1y C    27.1660  -10.6295
            4   C1z C    27.9997   -8.4758
            5   C1y C    30.2228   -9.7959
            6   C1x C    30.2228  -11.1853
            7   O7a O    29.1112  -11.8106
            8   C1z C    24.7344  -10.6295
            9   O7a O    27.2354  -12.9222
            10  C5x C    26.3323   -7.4337
            11  C1y C    29.1112   -7.8506
            12  C1a C    28.0691   -6.4611
            13  O2x O    31.2649  -10.4906
            14  C1x C    30.2228   -8.4758
            15  C7a C    30.2923  -12.5053
            16  C1z C    24.7344   -9.3790
            17  C1x C    23.6228  -11.2548
            18  O1a O    24.6649  -11.8801
            19  C7a C    26.0544  -13.5475
            20  C1y C    23.6228   -7.4337
            21  O5x O    26.3323   -6.0443
            22  O1a O    29.1112   -6.7390
            23  C1a C    31.4734  -11.8106
            24  O6a O    30.2923  -13.8948
            25  C2y C    23.6228   -8.6843
            26  C1a C    25.5681   -8.3369
            27  C1a C    25.7070   -9.8653
            28  C1y C    22.5112  -10.6295
            29  C8y C    26.1239  -14.7980
            30  O6a O    25.0123  -12.8527
            31  O7a O    22.5112   -6.8085
            32  C2y C    22.5112   -9.3790
            33  O7a O    21.0522  -11.3938
            34  C7a C    22.5112   -5.4885
            35  C1a C    21.3996   -8.6843
            36  C7a C    19.8712  -10.6990
            37  C1a C    23.6228   -4.8632
            38  O6a O    21.3996   -4.8632
            39  C1b C    18.6901  -11.3938
            40  O6a O    19.8712   -9.3790
            41  C1c C    17.5785  -10.6990
            42  C8y C    16.3975  -11.3938
            43  N1a N    17.5785   -9.3790
            44  C8x C    15.2859  -10.6990
            45  C8x C    16.3975  -12.7138
            46  C8x C    14.1048  -11.3938
            47  C8x C    15.2859  -13.4085
            48  C8x C    14.1048  -12.7138
            49  C8x C    24.8733  -15.4927
            50  C8x C    24.8733  -16.8822
            51  C8x C    26.0544  -17.5770
            52  C8x C    27.3049  -16.8822
            53  C8x C    27.3049  -15.4927
BOND        58
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 1 #Down
            43   42  44 2
            44   42  45 1
            45   44  46 1
            46   45  47 2
            47   46  48 2
            48    6  13 1
            49   11  14 1
            50   20  25 1
            51   28  32 1
            52   47  48 1
            53   29  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   29  53 1

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