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CHEBI:145165 - Azaspiracid-26

Default Structure
ChEBI IDCHEBI:145165
ChEBI NameAzaspiracid-26
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H69NO11
Net Charge0
Average Mass824.065
Monoisotopic Mass823.48706
SMILES[H][C@@]1(/C=C/CCC(=O)O)C=CC[C@]2(CC[C@]3(O2)O[C@]2([H])C[C@@]([H])([C@@H](O)C4=C(C)C[C@H](C)[C@@]([H])(C(=C)C[C@@]56C[C@@H](C)C[C@@H](O5)[C@@]5([H])O[C@]7(C[C@@]5([H])O6)NC[C@H](C)C[C@@H]7C)O4)O[C@]2([H])C[C@H]3C)O1
InChIInChI=1S/C47H69NO11/c1-26-18-37-43-38(24-46(58-43)31(6)17-27(2)25-48-46)56-45(22-26,55-37)23-30(5)41-28(3)19-29(4)42(53-41)40(51)36-21-35-34(52-36)20-32(7)47(57-35)16-15-44(59-47)14-10-12-33(54-44)11-8-9-13-39(49)50/h8,10-12,26-28,31-38,40-41,43,48,51H,5,9,13-25H2,1-4,6-7H3,(H,49,50)/b11-8+/t26-,27+,28-,31-,32+,33+,34+,35+,36-,37?,38+,40+,41-,43+,44-,45-,46-,47+/m0/s1
InChIKeyAYMKMTLFLRPSJV-PFXLQNJOSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (WORMS:391509) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-26 (CHEBI:145165) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-((2S,3S)-3,5-dimethyl-2-(3-((2S,3S,3a'R,5R,5'S,7'S,9'R,9a'R)-3,5,7'-trimethylhexahydrospiro[piperidine-2,2'-[5,9]epoxyfuro[3,2-b]oxocin]-5'(3'H)-yl)prop-1-en-2-yl)-3,4-dihydro-2H-pyran-6-yl)(hydroxy)methyl)-6-methyl-2,3,3a,3',3'',4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl)pent-4-enoic acid
Synonym  Source
AZA-26SUBMITTER