COMPOUND: C20015
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Entry
C20015 Compound
Name
Brevetoxin C;
Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-
Formula
C49H69ClO14
Exact mass
916.4376
Mol weight
917.5168
Structure
Mol file
KCF file
DB search
Brite
Natural toxins [BR:
br08009
]
Marine biotoxins
Neurotoxic Shellfish Poison; NSP
Cyclic polyethers
C20015 Brevetoxin C
BRITE hierarchy
Other DBs
CAS:
82983-92-4
PubChem:
135626481
KCF data
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ATOM 64
1 C1y C 19.8100 -23.1700
2 O2x O 20.8600 -22.3300
3 C1y C 22.8200 -23.8700
4 C1y C 19.8100 -24.5700
5 C1y C 22.2600 -25.1300
6 C1x C 20.8600 -25.4100
7 C1y C 22.2600 -22.5400
8 C1x C 22.8900 -21.2800
9 C1y C 25.3400 -23.2400
10 O2x O 24.2200 -24.0800
11 C1x C 24.2900 -21.0700
12 O2x O 31.1500 -20.4400
13 C1y C 32.5500 -20.4400
14 C1y C 33.7400 -21.3500
15 C2x C 33.7400 -22.8200
16 C2x C 32.6900 -23.8700
17 C1x C 31.2900 -23.8700
18 C1y C 30.1700 -21.5600
19 C1z C 30.1700 -22.9600
20 O2x O 35.0000 -21.0000
21 C1y C 35.2800 -19.6000
22 C1y C 34.2300 -18.6200
23 C1x C 32.9000 -19.0400
24 C1x C 36.6100 -19.1800
25 C1y C 36.9600 -17.8500
26 C1z C 35.8400 -16.8700
27 O2x O 34.5100 -17.2900
28 O2x O 38.2900 -17.3600
29 C1y C 38.5700 -15.9600
30 C1x C 37.5900 -15.1200
31 C1y C 36.2600 -15.4700
32 O1a O 35.1400 -14.5600
33 C1a C 34.8600 -15.8200
34 C1x C 28.8400 -20.9300
35 C1z C 27.7900 -21.6300
36 C1y C 27.7900 -23.1000
37 O2x O 29.0500 -23.7300
38 O2x O 26.4600 -21.0000
39 C1z C 25.3400 -21.7700
40 C1x C 26.6000 -23.8000
41 C1x C 18.5500 -22.4700
42 C1z C 17.3600 -23.1700
43 C1y C 17.3600 -24.5700
44 O2x O 18.6200 -25.2700
45 O2x O 16.1700 -22.4700
46 C1y C 14.9800 -23.1700
47 C1y C 14.9800 -24.5700
48 C1x C 16.1700 -25.2700
49 C2y C 13.7900 -22.5400
50 C2x C 12.6000 -23.2400
51 C7x C 12.6000 -24.6400
52 O7x O 13.7900 -25.2700
53 O6a O 11.3400 -25.3400
54 C1a C 13.7900 -20.9300
55 C1a C 30.1700 -24.3600
56 C1a C 17.3600 -21.7700
57 C1a C 25.3400 -20.3700
58 C1a C 27.7200 -20.3000
59 C1a C 23.1000 -26.1800
60 C1b C 39.7600 -15.2600
61 C5a C 40.9500 -15.9600
62 O5a O 40.9500 -17.3600
63 C1b C 42.1653 -15.2649
64 X Cl 43.3537 -15.9577
BOND 74
1 1 4 1
2 3 5 1
3 4 6 1
4 1 2 1
5 5 6 1
6 7 8 1
7 9 10 1
8 8 11 1
9 13 12 1
10 13 14 1
11 14 15 1
12 15 16 2
13 16 17 1
14 18 12 1
15 17 19 1
16 18 19 1
17 14 20 1
18 21 20 1
19 21 22 1
20 22 23 1
21 13 23 1
22 21 24 1
23 24 25 1
24 25 26 1
25 26 27 1
26 22 27 1
27 25 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 26 31 1
32 31 32 1 #Up
33 26 33 1 #Down
34 18 34 1
35 34 35 1
36 35 36 1
37 36 37 1
38 19 37 1
39 35 38 1
40 38 39 1
41 36 40 1
42 11 39 1
43 9 40 1
44 39 9 1
45 2 7 1
46 7 3 1
47 3 10 1
48 1 41 1
49 41 42 1
50 42 43 1
51 43 44 1
52 4 44 1
53 42 45 1
54 45 46 1
55 46 47 1
56 47 48 1
57 43 48 1
58 46 49 1
59 49 50 2
60 50 51 1
61 51 52 1
62 47 52 1
63 51 53 2
64 49 54 1
65 19 55 1 #Up
66 42 56 1 #Down
67 39 57 1 #Down
68 35 58 1 #Down
69 5 59 1 #Down
70 29 60 1
71 60 61 1
72 61 62 2
73 61 63 1
74 63 64 1
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