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CHEBI:145158 - Azaspiracid-5

ChEBI IDCHEBI:145158
ChEBI NameAzaspiracid-5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H69NO13
Net Charge0
Average Mass844.052
Monoisotopic Mass843.47689
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)C[C@H](O)[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/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+/t25-,26+,28-,29+,30-,31+,32-,33+,34+,35?,36-,37+,39+,40+,41+,42-,43-,44-,45+,46+/m0/s1
InChIKeyLSYSMWZQLCJTKR-ATWUXMNESA-N
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-5 (CHEBI:145158) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-((2R,4S,5S,6S)-2,4-dihydroxy-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)(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-5SUBMITTER