| | COMPOUND: C14053 | |
Entry |
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Name |
9,10-Dihydroergocornine methanesulfonate
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Formula |
C31H41N5O5. CH4SO3
|
Exact mass |
659.2989
|
Mol weight |
659.7934
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Structure |
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Other DBs |
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KCF data |
ATOM 46
1 C1z C 21.1636 -14.5174
2 N1y N 21.1636 -15.8139
3 C1y C 22.2748 -13.8228
4 O2x O 20.0060 -13.8228
5 O1a O 21.0472 -12.7546
6 C1y C 22.2748 -16.4621
7 C5x C 18.8484 -15.8139
8 N1y N 23.4324 -14.5174
9 C1x C 22.2748 -12.5263
10 C1z C 18.8484 -14.5174
11 C5x C 23.4324 -15.7676
12 C1c C 22.2748 -17.8049
13 O5x O 17.9224 -16.7400
14 C1x C 24.5437 -13.8691
15 C1x C 24.5437 -12.5263
16 N1b N 17.1815 -13.7765
17 C1c C 18.8484 -12.1720
18 O5x O 24.5437 -16.4621
19 C1a C 23.3861 -18.4531
20 C5a C 15.6998 -14.4710
21 C1y C 15.6998 -15.8139
22 O5a O 14.5422 -13.8228
23 C1x C 14.5422 -16.4621
24 C1x C 16.8110 -16.4621
25 C1y C 14.5422 -17.7586
26 N1y N 16.8110 -17.7586
27 C8y C 13.4309 -18.4068
28 C1y C 15.6998 -18.4531
29 C1a C 17.9686 -18.4531
30 C8y C 13.4309 -19.7497
31 C8x C 12.2734 -17.7586
32 C1x C 15.6998 -19.7497
33 C8y C 14.5422 -20.3979
34 C8y C 12.2734 -20.3979
35 C8x C 11.1621 -18.4068
36 C8x C 14.5422 -21.6944
37 N4x N 12.2734 -21.6944
38 C8x C 11.1621 -19.7497
39 C1a C 20.0523 -11.4775
40 C1a C 17.6445 -11.4775
41 C1a C 21.0819 -18.4900
42 S4a S 31.0683 -16.5714
43 C1a C 29.6678 -16.5714
44 O1d O 32.4688 -16.5714
45 O1d O 31.0683 -15.1710
46 O1d O 31.0683 -17.9719
BOND 51
1 4 10 1
2 6 11 1
3 6 12 1 #Down
4 7 13 2
5 8 14 1
6 9 15 1
7 10 16 1
8 10 17 1 #Up
9 11 18 2
10 12 19 1
11 16 20 1
12 21 20 1 #Up
13 20 22 2
14 21 23 1
15 21 24 1
16 23 25 1
17 24 26 1
18 25 27 1
19 25 28 1
20 26 29 1
21 27 30 1
22 27 31 2
23 28 32 1
24 30 33 1
25 30 34 2
26 31 35 1
27 33 36 2
28 34 37 1
29 34 38 1
30 7 10 1
31 8 11 1
32 14 15 1
33 26 28 1
34 32 33 1
35 35 38 2
36 36 37 1
37 17 39 1
38 17 40 1
39 1 2 1
40 1 3 1
41 1 4 1
42 1 5 1 #Down
43 2 6 1
44 2 7 1
45 3 8 1
46 3 9 1
47 12 41 1
48 42 43 1
49 42 44 1
50 42 45 2
51 42 46 2
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