KEGG   COMPOUND: C16524
Entry
C16524                      Compound                               

Name
3'-N-Debenzoyltaxol;
13-O-3-Phenylisoserinoyl baccatin III
Formula
C40H47NO13
Exact mass
749.3047
Mol weight
749.8001
Structure
Reaction
Pathway
map00904  Diterpenoid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
1.14.-.-        2.3.1.-
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C16524  3'-N-Debenzoyltaxol
Other DBs
CAS: 133524-70-6
PubChem: 51090853
ChEBI: 63862
ChEMBL: CHEMBL297485 CHEMBL366419
NIKKAJI: J631.874F
KCF data

ATOM        54
            1   C1y C    27.9566   -9.8054
            2   C1z C    29.0693  -10.4312
            3   C1y C    27.1221  -10.6398
            4   C1z C    27.9566   -8.4841
            5   C1y C    30.1819   -9.8054
            6   C1x C    30.1819  -11.1962
            7   O7a O    29.0693  -11.8221
            8   C1z C    24.6881  -10.6398
            9   O7a O    27.1916  -12.9347
            10  C5x C    26.2876   -7.4409
            11  C1y C    29.0693   -7.8582
            12  C1a C    28.0261   -6.4674
            13  O2x O    31.2250  -10.5008
            14  C1x C    30.1819   -8.4841
            15  C7a C    30.2515  -12.5175
            16  C1z C    24.6881   -9.3881
            17  C1x C    23.5755  -11.2657
            18  O1a O    24.6186  -11.8916
            19  C7a C    26.0094  -13.5606
            20  C1y C    23.5755   -7.4409
            21  O5x O    26.2876   -6.0501
            22  O1a O    29.0693   -6.7455
            23  C1a C    31.4337  -11.8221
            24  O6a O    30.2515  -13.9083
            25  C2y C    23.5755   -8.6927
            26  C1a C    25.5226   -8.3450
            27  C1a C    25.6617   -9.8749
            28  C1y C    22.4628  -10.6398
            29  C8y C    26.0790  -14.8123
            30  O6a O    24.9663  -12.8652
            31  O7a O    22.4628   -6.8151
            32  C2y C    22.4628   -9.3881
            33  O7a O    21.0024  -11.4048
            34  C7a C    22.4628   -5.4938
            35  C1a C    21.3502   -8.6927
            36  C7a C    19.8202  -10.7094
            37  C1a C    23.5755   -4.8679
            38  O6a O    21.3502   -4.8679
            39  C1c C    18.6380  -11.4048
            40  O6a O    19.8202   -9.3881
            41  C1c C    17.5254  -10.7094
            42  O1a O    18.6380  -12.7261
            43  C8y C    16.3432  -11.4048
            44  N1a N    17.5254   -9.3881
            45  C8x C    15.2305  -10.7094
            46  C8x C    16.3432  -12.7261
            47  C8x C    14.0483  -11.4048
            48  C8x C    15.2305  -13.4215
            49  C8x C    14.0483  -12.7261
            50  C8x C    24.8272  -15.5078
            51  C8x C    24.8272  -16.8986
            52  C8x C    26.0094  -17.5940
            53  C8x C    27.2612  -16.8986
            54  C8x C    27.2612  -15.5078
BOND        59
            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   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   45  47 1
            47   46  48 2
            48   47  49 2
            49    6  13 1
            50   11  14 1
            51   20  25 1
            52   28  32 1
            53   48  49 1
            54   29  50 2
            55   50  51 1
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   29  54 1

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