brevetoxin A (CHEBI:61250)

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CHEBI:61250 - brevetoxin A

ChEBI ID	CHEBI:61250
ChEBI Name	brevetoxin A
Stars
Definition	A ciguatoxin comprising a linear sequence of ten trans-fused five-, six-, eight- and nine-membered rings.
Last Modified	8 February 2011
Submitter	Steve
Downloads	Molfile

Formula	C49H70O13
Net Charge	0
Average Mass	867.086
Monoisotopic Mass	866.48164
SMILES	[H][C@@]12/C=C\C[C@]3([H])O[C@]4([H])[C@@H](C)C[C@]5([H])O[C@]6(C)C[C@H](C)C[C@]7([H])OC(=O)C[C@@]7([H])O[C@@]6([H])C[C@@]5([H])O[C@@]4([H])C/C=C\C[C@@]3([H])O[C@@]1([H])CCC[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@H](CC(=C)C=O)C[C@H](O)[C@]4([H])O[C@]3([H])C[C@]1(C)O2
InChI	InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1
InChIKey	MGVIMUPHKPHTKF-HQUFVKSZSA-N

Roles Classification

Biological Role:

toxin Poisonous substance produced by a biological organism such as a microbe, animal or plant.

ChEBI Ontology

Outgoing Relation(s)
	brevetoxin A (CHEBI:61250) is a ciguatoxin (CHEBI:61275)

IUPAC Name
2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde

IUPAC Name

2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde

Synonyms	Source
Brevetoxin PbTx 1	ChemIDplus
Ptychodiscus brevis toxin 1	ChemIDplus

Manual Xrefs	Databases
C16839	KEGG COMPOUND

Registry Numbers	Sources
Reaxys:6266874	Reaxys
CAS:98112-41-5	KEGG COMPOUND
CAS:98112-41-5	ChemIDplus

Citations