COMPOUND: C15745
Help
Entry
C15745 Compound
Name
Aeruginopeptin 95B
Formula
C56H79N9O17
Exact mass
1149.5594
Mol weight
1150.2766
Structure
Mol file
KCF file
DB search
Sequence
0 Hpl 1 Thr 2 Gln 3 Thr 4 Tyr 5 Ahp 6 Thr 7 Phe 8 Ile
(Cyclization: 3-8)
Organism
Microcystis aeruginosa TAC 95
Type
NRP
Comment
4 Tyr is modified by 1',2',3',4'-tetrahydro. (i.e. 1',2',3',4'-tetrahydrotyrosine, ThTyr)
7 Phe is modified by N-methyl. (i.e. N-Methylphenylalanine, MePhe)
Other DBs
PubChem:
47205071
ChEBI:
80073
KNApSAcK:
C00031567
NIKKAJI:
J2.795.904K
LinkDB
All DBs
KCF data
Show
ATOM 82
1 C1y C 51.8000 -22.9600
2 C5x C 51.8000 -24.3600
3 N1y N 52.9900 -25.0600
4 C1y C 54.2500 -24.3600
5 C1x C 54.2500 -22.9600
6 C1x C 52.9900 -22.2600
7 O5x O 50.6100 -25.0600
8 C1y C 52.9900 -26.4600
9 C5x C 51.8000 -27.1600
10 C1c C 54.1800 -27.1600
11 C1a C 55.3700 -26.4600
12 O1a O 54.1800 -28.4900
13 O1a O 55.4400 -25.0600
14 N1y N 51.8000 -28.5600
15 O5x O 50.6100 -26.4600
16 C1y C 50.6100 -29.2600
17 C1a C 52.9900 -29.2600
18 C5x C 49.4200 -28.5600
19 C1b C 50.6100 -30.6600
20 C8y C 51.8000 -31.3600
21 N1x N 48.2300 -29.2600
22 O5x O 49.4200 -27.1600
23 C1y C 47.0400 -28.5600
24 C7x C 47.0400 -27.1600
25 N1x N 50.6100 -22.2600
26 C5x C 49.4200 -22.9600
27 C1y C 48.2300 -22.2600
28 O5x O 49.4200 -24.3600
29 N1x N 47.0400 -22.9600
30 C1b C 48.2300 -20.8600
31 C5x C 45.8500 -22.2600
32 C1y C 44.6600 -22.9600
33 O5x O 45.8500 -20.8600
34 C1y C 44.6600 -24.3600
35 C1c C 45.8500 -29.2600
36 C1a C 44.6600 -28.5600
37 C1b C 45.8500 -30.6600
38 C1a C 44.6600 -31.3600
39 O6a O 48.2300 -26.4600
40 C8x C 51.8000 -32.6900
41 C8x C 53.0600 -33.3900
42 C8x C 54.2500 -32.6900
43 C8x C 54.2500 -31.3600
44 C8x C 53.0600 -30.6600
45 C1y C 49.4200 -20.1600
46 C1x C 50.6100 -20.8600
47 C1x C 51.8700 -20.1600
48 C1y C 51.8700 -18.7600
49 C2x C 50.6800 -18.0600
50 C2x C 49.4200 -18.7600
51 O7x O 45.8500 -25.0600
52 O1a O 53.0600 -18.0600
53 C1a C 43.4700 -25.0600
54 N1b N 43.4700 -22.2600
55 C5a C 42.2800 -22.9600
56 C1c C 41.0200 -22.2600
57 N1b N 39.8300 -22.9600
58 O5a O 42.2800 -24.3600
59 C1b C 41.0200 -20.8600
60 C1b C 39.8300 -20.1600
61 C5a C 39.8300 -18.7600
62 N1a N 38.6400 -18.0600
63 O5a O 41.0200 -18.0600
64 C5a C 38.6400 -22.2600
65 C1c C 37.4500 -22.9600
66 N1b N 36.2600 -22.2600
67 C5a C 35.0700 -22.9600
68 O5a O 38.6400 -20.8600
69 C1c C 37.4500 -24.3600
70 O1a O 36.2600 -25.0600
71 C1a C 38.6400 -25.0600
72 C1c C 33.9500 -22.2600
73 O5a O 35.0700 -24.3600
74 C1b C 32.7600 -22.9600
75 O1a O 33.9500 -20.8600
76 C8y C 31.5700 -22.2600
77 C8x C 30.3800 -22.9600
78 C8x C 29.1200 -22.2600
79 C8y C 29.1200 -20.8600
80 C8x C 30.3100 -20.1600
81 C8x C 31.5700 -20.8600
82 O1a O 27.9300 -20.1600
BOND 86
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 2 7 2
8 3 8 1
9 8 9 1
10 8 10 1
11 10 11 1
12 10 12 1
13 4 13 1
14 9 14 1
15 9 15 2
16 14 16 1
17 14 17 1
18 16 18 1
19 16 19 1
20 19 20 1
21 18 21 1
22 18 22 2
23 21 23 1
24 23 24 1
25 1 25 1
26 25 26 1
27 26 27 1
28 26 28 2
29 27 29 1
30 27 30 1
31 29 31 1
32 31 32 1
33 31 33 2
34 32 34 1
35 23 35 1
36 35 36 1
37 35 37 1
38 37 38 1
39 24 39 2
40 20 40 2
41 40 41 1
42 41 42 2
43 42 43 1
44 43 44 2
45 20 44 1
46 30 45 1
47 45 46 1
48 46 47 1
49 47 48 1
50 48 49 1
51 49 50 2
52 45 50 1
53 34 51 1
54 48 52 1
55 51 24 1
56 34 53 1
57 32 54 1
58 54 55 1
59 55 56 1
60 56 57 1
61 55 58 2
62 56 59 1
63 59 60 1
64 60 61 1
65 61 62 1
66 61 63 2
67 57 64 1
68 64 65 1
69 65 66 1
70 66 67 1
71 64 68 2
72 65 69 1
73 69 70 1
74 69 71 1
75 67 72 1
76 67 73 2
77 72 74 1
78 72 75 1
79 74 76 1
80 76 77 2
81 77 78 1
82 78 79 2
83 79 80 1
84 80 81 2
85 76 81 1
86 79 82 1
» Japanese version
DBGET
integrated database retrieval system