KEGG   COMPOUND: C11900Help
Entry
C11900                      Compound                               

Name
Baccatin III
Formula
C31H38O11
Exact mass
586.2414
Mol weight
586.6268
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00904  Diterpenoid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.167       2.3.2.-
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C11900  Baccatin III
BRITE hierarchy
Other DBs
CAS: 27548-93-2
PubChem: 14062
ChEBI: 32898
ChEMBL: CHEMBL288043
KNApSAcK: C00036790 C00040892
3DMET: B04375
NIKKAJI: J82.234E
KCF data Show

ATOM        42
            1   C1y C    28.0766  -19.2892
            2   C1z C    29.1980  -19.9245
            3   C1y C    27.2783  -20.1645
            4   C1z C    28.0766  -17.9932
            5   C1y C    30.3193  -19.2892
            6   C1x C    30.3661  -20.6723
            7   O7a O    29.1863  -21.3256
            8   C1z C    24.7737  -20.1470
            9   O7a O    27.2890  -22.3006
            10  C5x C    26.3786  -16.9129
            11  C1y C    29.1980  -17.3506
            12  C1a C    28.0943  -16.5563
            13  O2x O    31.6214  -20.0239
            14  C1x C    30.3193  -17.9932
            15  C7a C    30.3955  -22.0324
            16  C1z C    24.7737  -18.8441
            17  C1x C    23.6523  -20.8012
            18  O1a O    24.7561  -21.4074
            19  C7a C    26.1630  -22.9315
            20  C1y C    23.6582  -16.9187
            21  O5x O    26.4020  -15.4944
            22  O1a O    29.4838  -16.0481
            23  C1a C    31.6091  -21.3489
            24  O6a O    30.3838  -23.4337
            25  C2y C    23.6523  -18.2086
            26  C1a C    25.8600  -17.8586
            27  C1a C    25.9172  -19.4238
            28  C1y C    22.5312  -20.1470
            29  C8y C    26.1455  -24.2271
            30  O6a O    25.0535  -22.2724
            31  O7a O    22.5370  -16.2716
            32  C2y C    22.5312  -18.8441
            33  O1a O    21.3310  -20.7333
            34  C8x C    25.0241  -24.8580
            35  C8x C    27.2726  -24.8872
            36  C1a C    21.4169  -18.2086
            37  C8x C    25.0007  -26.1492
            38  C8x C    27.2491  -26.1772
            39  C8x C    26.1221  -26.8198
            40  C7a C    22.5366  -14.9771
            41  O6a O    21.4154  -14.3300
            42  C1a C    23.6576  -14.3295
BOND        46
            1     1   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     2   7 1 #Down
            5     3   8 1
            6     3   9 1 #Down
            7     4  10 1
            8     4  11 1
            9     4  12 1 #Up
            10    5  13 1 #Up
            11    5  14 1
            12    7  15 1
            13    8  16 1
            14    8  17 1
            15    8  18 1 #Up
            16    9  19 1
            17   10  20 1
            18   10  21 2
            19   11  22 1 #Up
            20   15  23 1
            21   15  24 2
            22   16  25 1
            23   16  26 1
            24   16  27 1
            25   17  28 1
            26   19  29 1
            27   19  30 2
            28   20  31 1 #Up
            29   25  32 2
            30   28  33 1 #Down
            31   29  34 2
            32   29  35 1
            33   32  36 1
            34   34  37 1
            35   35  38 2
            36   37  39 2
            37    6  13 1
            38   11  14 1
            39   20  25 1
            40   28  32 1
            41   38  39 1
            42   31  40 1
            43    1   2 1
            44   40  41 2
            45    1   3 1
            46   40  42 1

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