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CHEBI:145163 - Azaspiracid-9

ChEBI IDCHEBI:145163
ChEBI NameAzaspiracid-9
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71NO13
Net Charge0
Average Mass858.079
Monoisotopic Mass857.49254
SMILES[H][C@@]1(/C=C/C(O)CC(=O)O)C=C(C)C[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/C47H71NO13/c1-25-15-33(9-8-32(49)18-39(50)51)55-43(20-25)12-13-47(61-43)31(7)17-34-35(58-47)19-37(54-34)42(52)46(53)11-10-28(4)40(60-46)29(5)22-44-21-26(2)16-36(56-44)41-38(57-44)23-45(59-41)30(6)14-27(3)24-48-45/h8-9,15,26-28,30-38,40-42,48-49,52-53H,5,10-14,16-24H2,1-4,6-7H3,(H,50,51)/b9-8+/t26-,27+,28-,30-,31+,32?,33+,34+,35+,36?,37-,38+,40-,41+,42+,43+,44-,45-,46+,47+/m0/s1
InChIKeyBHQGPJLTVIGZOC-MHGSMVJPSA-N
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-9 (CHEBI:145163) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
(E)-3-hydroxy-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)-4'',6-dimethyl-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-9SUBMITTER