COMPOUND: C15713
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Entry
C15713 Compound
Name
Nodularin
Formula
C41H60N8O10
Exact mass
824.4432
Mol weight
824.9627
Structure
Mol file
KCF file
DB search
Sequence
0 Phenylacetate 1 Mtd 2 Mtd 3 Maa 4 Mtn 5 D-Glu 6 MeDhb
7 D-MeAsp 8 Arg (Cyclization: 5-8)
Gene
0-1 NdaC [UP:
Q847C6
]; 2-3 NdaD [UP:
Q847C5
]; 4-5 NdaF [UP:
Q847C3
];
6-7 NdaA [UP:
Q847C7
]; 8 NdaB [UP:
Q847C8
]
Organism
Nodularia spumigena [TAX:
70799
]
Type
PKNRP
Comment
6 MeDhb, N-methyldehydrobutyrine is modified from L-Thr by methylation (NdaA [UP:
Q847C7
]) and dehydration (NdaH [UP:
Q847C1
]).
7 D-MeAsp is D-erythro-beta-methylaspartic acid.
Brite
Natural toxins [BR:
br08009
]
Cyanotoxins
Peptides
Others
C15713 Nodularin
BRITE hierarchy
Other DBs
CAS:
118399-22-7
PubChem:
47205039
ChEBI:
80043
NIKKAJI:
J455.688G
LinkDB
All DBs
KCF data
Show
ATOM 59
1 N1x N 34.8600 -14.7000
2 C5x C 34.8600 -16.1000
3 C1y C 36.0500 -16.8000
4 N1x N 37.3100 -16.1000
5 C5x C 38.5000 -16.8000
6 C1y C 39.6900 -16.1000
7 C1y C 40.9500 -16.8000
8 N1x N 42.1400 -16.1000
9 C5x C 42.1400 -14.7000
10 N1x N 36.0500 -12.6000
11 C5x C 34.8600 -11.9000
12 C1y C 33.6700 -12.6000
13 C1y C 33.6700 -14.0000
14 C1x C 38.5000 -12.6000
15 C1y C 37.3100 -11.9000
16 C5x C 40.9500 -12.6000
17 C1x C 39.6900 -11.9000
18 C2y C 43.1900 -13.7200
19 N1y N 42.5600 -12.4600
20 C2b C 44.5679 -13.9680
21 C1a C 45.4650 -12.9071
22 C6a C 40.9672 -18.1999
23 O6a O 42.1751 -18.8776
24 O6a O 39.7508 -18.9224
25 C1a C 39.6728 -14.7001
26 O5x O 38.5000 -18.2000
27 C1b C 36.0328 -18.1999
28 C1b C 34.8249 -18.8776
29 C1b C 34.8249 -20.2776
30 N1b N 33.5766 -20.9983
31 C2c C 33.5766 -22.3983
32 N2a N 32.3811 -23.0887
33 N1a N 34.8072 -23.1089
34 C2b C 32.4547 -14.6951
35 C2b C 31.2663 -14.0023
36 C2c C 30.0699 -14.6865
37 C2b C 28.8887 -13.9981
38 C1c C 27.6887 -14.6845
39 C1c C 26.5092 -13.9971
40 C1b C 25.3085 -14.6841
41 O2a O 26.5149 -12.6001
42 C1a C 27.7415 -11.8984
43 C8y C 24.1293 -13.9970
44 C8x C 24.1349 -12.6001
45 C8x C 22.9253 -11.8952
46 C8x C 21.7101 -12.5904
47 C8x C 21.7045 -13.9873
48 C8x C 22.9141 -14.6921
49 C1a C 27.6887 -16.0845
50 C1a C 30.0699 -16.0865
51 O5x O 34.8600 -10.5000
52 C6a C 37.3272 -10.5001
53 C1a C 32.4547 -11.9049
54 O6a O 38.5351 -9.8224
55 O6a O 36.1108 -9.7776
56 O5x O 40.8560 -14.1420
57 O5x O 39.7376 -13.3000
58 C1a C 43.2437 -11.2383
59 O5x O 33.6447 -16.7951
BOND 60
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 10 11 1
10 11 12 1
11 12 13 1
12 1 13 1
13 14 15 1
14 15 10 1
15 16 17 1
16 14 17 1
17 18 19 1
18 16 19 1
19 18 9 1
20 18 20 2
21 20 21 1
22 7 22 1 #Up
23 22 23 1
24 22 24 2
25 6 25 1 #Up
26 5 26 2
27 3 27 1 #Up
28 27 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 31 32 2
33 31 33 1
34 13 34 1
35 34 35 2
36 35 36 1
37 36 37 2
38 37 38 1
39 38 39 1
40 39 40 1
41 39 41 1 #Down
42 41 42 1
43 40 43 1
44 43 44 2
45 44 45 1
46 45 46 2
47 46 47 1
48 47 48 2
49 43 48 1
50 38 49 1 #Down
51 36 50 1
52 11 51 2
53 15 52 1 #Up
54 12 53 1 #Down
55 52 54 1
56 52 55 2
57 9 56 2
58 16 57 2
59 19 58 1
60 2 59 2
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