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> Main
CHEBI:88044 - cylindrospermopsin zwitterion
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ChEBI Name
cylindrospermopsin zwitterion
ChEBI ID
CHEBI:88044
Definition
A zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin.
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This entity has been manually annotated by the ChEBI Team.
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Read full article at Wikipedia
Formula
C15H21N5O7S
Net Charge
0
Average Mass
415.423
Monoisotopic Mass
415.11617
InChI
InChI=1S/C15H21N5O7S/c1-
6-
10-
5-
16-
14-
17-
8(13(22)
9-
4-
12(21)
19-
15(23)
18-
9)
2-
7(20(10)
14)
3-
11(6)
27-
28(24,25)
26/h4,6-
8,10-
11,13,22H,2-
3,5H2,1H3,(H,16,17)
(H,24,25,26)
(H2,18,19,21,23)
/t6-
,7+,8-
,10-
,11+,13-
/m1/s1
InChIKey
LHJPHMKIGRLKDR-VDPNAHCISA-N
SMILES
[C@@]
12(C[C@@H]
([C@@H]
([C@@]
3(N1C(N[C@]
(C2)
([C@H]
(C4=CC(NC(N4)
=O)
=O)
O)
[H]
)
=[NH+]
C3)
[H]
)
C)
OS([O-
]
)
(=O)
=O)
[H]
Roles Classification
Biological Role
(s):
cyanotoxin
Any toxin produced by cyanobacteria (blue-green algae).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cylindrospermopsin zwitterion (
CHEBI:88044
)
has role
cyanotoxin (
CHEBI:88048
)
cylindrospermopsin zwitterion (
CHEBI:88044
)
is a
zwitterion (
CHEBI:27369
)
cylindrospermopsin zwitterion (
CHEBI:88044
)
is tautomer of
cylindrospermopsin (
CHEBI:88046
)
Incoming
cylindrospermopsin (
CHEBI:88046
)
is tautomer of
cylindrospermopsin zwitterion (
CHEBI:88044
)
IUPAC Name
(2a
S
,3
R
,4
S
,5a
S
,7
R
)-
7-
[(
R
)-
(2,6-
dioxo-
1,2,3,6-
tetrahydropyrimidin-
4-
yl)(hydroxy)methyl]-
3-
methyl-
2,2a,3,4,5,5a,6,7-
octahydro-
1
H
-
8,8b-
diaza-
1-
azoniaacenaphthylen-
4-
yl sulfate
Synonym
Source
cylindrospermopsin
UniProt
Manual Xref
Database
Cylindrospermopsin
Wikipedia
View more database links
Last Modified
17 September 2019