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CHEBI:145152 - azaspiracid-1

ChEBI IDCHEBI:145152
ChEBI Nameazaspiracid-1
Stars
Last Modified17 August 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71NO12
Net Charge0
Average Mass842.080
Monoisotopic Mass841.49763
SMILES[H][C@@]1(/C=C/CCC(=O)O)C=CC[C@]2(CCC3(O2)O[C@]2([H])C[C@@]([H])([C@@H](O)[C@]4(O)O[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)[C@@H](C)C[C@H]4C)O[C@]2([H])C[C@H]3C)O1
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-GQICYATOSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (ncbitaxon:632150) - MetaboLights (MTBLS599)
Mytilus edulis (ncbitaxon:6550) - PubMed (10728830)
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
azaspiracid-1 (CHEBI:145152) has role marine metabolite (CHEBI:76507)
azaspiracid-1 (CHEBI:145152) is a azaspiro compound (CHEBI:35624)
Synonyms  Source
(E)-5-((2S,3aR,5'R,6R,6''R,7aR)-2-((R)-hydroxy((2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-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 acidSUBMITTER
azaspiracidChemIDplus
Manual XrefsDatabases
FDB011968FooDB
C16907KEGG COMPOUND
HMDB0033805HMDB
Registry NumbersSources
CAS:214899-21-5ChemIDplus
Citations