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CHEBI:145160 - Azaspiracid-6

ChEBI IDCHEBI:145160
ChEBI NameAzaspiracid-6
Stars
Last Modified23 October 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71NO12
Net Charge0
Average Mass842.080
Monoisotopic Mass841.49763
SMILES[H][C@@]1(/C=C/CCC(=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/C47H71NO12/c1-26-17-33(10-8-9-11-39(49)50)54-43(21-26)14-15-47(60-43)32(7)19-34-35(57-47)20-37(53-34)42(51)46(52)13-12-29(4)40(59-46)30(5)23-44-22-27(2)18-36(55-44)41-38(56-44)24-45(58-41)31(6)16-28(3)25-48-45/h8,10,17,27-29,31-38,40-42,48,51-52H,5,9,11-16,18-25H2,1-4,6-7H3,(H,49,50)/b10-8+/t27-,28+,29-,31-,32+,33+,34+,35+,36?,37-,38+,40-,41+,42+,43+,44-,45-,46+,47+/m0/s1
InChIKeyNQIYMIINGTZTOC-ROKCIQQYSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (ncbitaxon:632150) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-6 (CHEBI:145160) 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)-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-6SUBMITTER