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CHEBI:145156 - Azaspiracid-3

ChEBI IDCHEBI:145156
ChEBI NameAzaspiracid-3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H69NO12
Net Charge0
Average Mass828.053
Monoisotopic Mass827.48198
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)[C@@]4(O)CC[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/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35?,36-,37+,39-,40+,41+,42-,43-,44-,45+,46+/m0/s1
InChIKeyXGHMSEQYABFWLF-MLIFXJLHSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (WORMS:391509) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-3 (CHEBI:145156) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-hydroxy((2R,5S,6S)-2-hydroxy-5-methyl-6-(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)tetrahydro-2H-pyran-2-yl)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