COMPOUND: C19999
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Entry
C19999 Compound
Name
Cylindrospermopsin;
(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate
Formula
C15H21N5O7S
Exact mass
415.1162
Mol weight
415.42
Structure
Mol file
KCF file
DB search
Reaction
R12509
Enzyme
1.14.11.70
Brite
Natural toxins [BR:
br08009
]
Cyanotoxins
Alkaloids
Others
C19999 Cylindrospermopsin
Other DBs
CAS:
143545-90-8
PubChem:
135626465
ChEBI:
88046
LinkDB
All DBs
KCF data
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ATOM 28
1 C1y C 13.1600 -20.5800
2 C1y C 13.1600 -21.9800
3 C1y C 14.3724 -22.6800
4 N1y N 15.5849 -21.9800
5 C1y C 15.5849 -20.5800
6 C1x C 14.3724 -19.8800
7 C2y C 16.7973 -22.6800
8 N2x N 18.0097 -21.9800
9 C1y C 18.0097 -20.5800
10 C1x C 16.7973 -19.8800
11 C1x C 14.7347 -24.0323
12 N1x N 16.4350 -24.0323
13 O2a O 11.9476 -19.8800
14 C1a C 11.9476 -22.6800
15 C1c C 19.2024 -19.8800
16 C8y C 20.4149 -20.5800
17 N4x N 20.4149 -21.9798
18 C8y C 21.6274 -22.6797
19 N4x N 22.8398 -21.9797
20 C8y C 22.8398 -20.5799
21 C8x C 21.6273 -19.8800
22 O5x O 24.0372 -19.8884
23 O5x O 21.6274 -24.0800
24 O1a O 19.2024 -18.4800
25 S4a S 10.7521 -20.5704
26 O1d O 9.5396 -21.2704
27 O1d O 11.4629 -21.8021
28 O1d O 10.0635 -19.3773
BOND 31
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 4 7 1
8 7 8 2
9 8 9 1
10 9 10 1
11 5 10 1
12 3 11 1
13 7 12 1
14 11 12 1
15 1 13 1 #Up
16 2 14 1 #Up
17 9 15 1
18 15 16 1
19 16 17 1
20 17 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 16 21 2
25 20 22 2
26 18 23 2
27 15 24 1 #Up
28 13 25 1
29 25 26 1
30 25 27 2
31 25 28 2
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