KEGG   COMPOUND: C16524Help
Entry
C16524                      Compound                               

Name
3'-N-Debenzoyltaxol;
13-O-3-Phenylisoserinoyl baccatin III
Formula
C40H47NO13
Exact mass
749.3047
Mol weight
749.8001
Structure
Mol fileKCF fileDB search
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
BRITE hierarchy
Other DBs
CAS: 133524-70-6
PubChem: 51090853
ChEBI: 63862
ChEMBL: CHEMBL297485 CHEMBL366419
NIKKAJI: J631.874F
KCF data Show

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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