| Entry |
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| Name |
3'-N-Debenzoyl-2'-deoxytaxol;
beta-Phenylalanoyl baccatin III;
13-O-beta-Phenylalanoylbaccatin III
|
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| Formula |
C40H47NO12
|
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| Exact mass |
733.3098
|
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| Mol weight |
733.80
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| Structure |
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| Reaction |
|
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| Pathway |
| map01110 | Biosynthesis of secondary metabolites |
|
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| Enzyme |
|
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| Brite |
Phytochemical compounds [BR:br08003]
Terpenoids
Diterpenoids (C20)
Taxanes
C16523 3'-N-Debenzoyl-2'-deoxytaxol
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| Other DBs |
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| LinkDB |
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| KCF data |
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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