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CHEBI:138858 - Azaspiracid

Default Structure
ChEBI IDCHEBI:138858
ChEBI NameAzaspiracid
Stars
Last Modified26 October 2017
Submittermwilliams
DownloadsMolfile
FormulaC47H71NO12
Net Charge0
Average Mass842.080
Monoisotopic Mass841.49763
SMILES[H][C@]12O[C@]3(C[C@@]1([H])O[C@@]1(CC(=C)[C@H]4O[C@@](O)([C@H](O)[C@]5([H])C[C@@]6([H])O[C@@]7(CC[C@]8(CC=C[C@@H](/C=C/CCC(=O)O)O8)O7)[C@H](C)C[C@@]6([H])O5)[C@H](C)C[C@@H]4C)C[C@@H](C)C[C@]2([H])O1)NC[C@H](C)C[C@@H]3C
InChIInChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37-,38+,40-,41+,42+,43-,44+,45-,46+,47+/m0/s1
InChIKeyBVZWTQCTAVYACS-UGLFOIIFSA-N
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid (CHEBI:138858) is a azaspiro compound (CHEBI:35624)
Manual XrefsDatabases
C16907KEGG COMPOUND