COMPOUND: C20136
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Entry
C20136 Compound
Name
N-Demethyl-desepoxymaytansinol;
N-Desmethyl-4,5-desepoxymaytansinol
Formula
C27H35ClN2O7
Exact mass
534.2133
Mol weight
535.03
Structure
Mol file
KCF file
DB search
Reaction
R09853
R09854
Pathway
map01051
Biosynthesis of ansamycins
map01110
Biosynthesis of secondary metabolites
Enzyme
2.1.3.-
Brite
Lipids [BR:
br08002
]
PK Polyketides
PK05 Ansamycins and related polyketides
C20136 N-Demethyl-desepoxymaytansinol
BRITE hierarchy
Other DBs
PubChem:
135626596
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All DBs
KCF data
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ATOM 37
1 C8y C 13.8181 -14.8586
2 C8x C 13.8181 -16.2518
3 C8y C 15.0025 -16.9484
4 C8x C 16.2564 -16.2518
5 C8y C 16.2564 -14.8586
6 C8y C 15.0025 -14.1619
7 C1y C 23.5016 -16.2518
8 C1x C 22.2477 -16.9484
9 C1z C 22.2477 -18.3417
10 C1y C 21.0633 -19.0384
11 C2x C 19.8094 -18.3417
12 C2x C 18.6250 -19.0384
13 C2x C 17.4408 -18.3417
14 C2y C 16.1869 -19.0384
15 O2a O 21.0633 -20.4317
16 C1x C 15.0025 -18.3417
17 C1a C 16.1869 -20.4317
18 C1y C 23.5016 -14.8586
19 N1x N 17.2317 -13.6742
20 C5x C 18.6250 -13.6742
21 C1x C 19.3217 -12.4202
22 C1y C 20.7151 -12.4202
23 C2y C 21.4117 -13.6045
24 C2x C 22.8049 -13.6045
25 O5x O 19.3217 -14.8586
26 O1a O 21.4117 -11.2359
27 C1a C 20.7151 -14.7888
28 C1a C 24.8251 -14.5101
29 O2a O 12.6087 -14.1668
30 X Cl 14.9854 -12.7686
31 C1a C 19.8538 -21.1234
32 C1a C 11.3713 -14.8874
33 N1x N 23.4595 -19.0414
34 C7x C 24.6715 -18.3417
35 O7x O 24.6715 -16.9484
36 O6a O 25.8994 -19.0510
37 O1a O 22.2477 -19.7411
BOND 39
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 2
12 12 13 1
13 13 14 2
14 10 15 1 #Down
15 14 16 1
16 16 3 1
17 14 17 1
18 7 18 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 2
24 24 18 1
25 20 25 2
26 22 26 1 #Down
27 23 27 1
28 18 28 1 #Down
29 5 19 1
30 1 29 1
31 6 30 1
32 15 31 1
33 29 32 1
34 9 33 1
35 33 34 1
36 34 35 1
37 7 35 1
38 34 36 2
39 9 37 1 #Down
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