CHEBI:145152 - azaspiracid-1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name azaspiracid-1
ChEBI ID CHEBI:145152
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C47H71NO12
Net Charge 0
Average Mass 842.080
Monoisotopic Mass 841.49763
InChI InChI=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
InChIKey BVZWTQCTAVYACS-GQICYATOSA-N
SMILES OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)OC3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](C[C@H]5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])=O
Metabolite of Species Details
Azadinium sp.nosum (NCBI:txid632150) See: MetaboLights Study
Mytilus edulis (NCBI:txid6550) See: PubMed
Roles Classification
Biological Role(s): marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing azaspiracid-1 (CHEBI:145152) has role marine metabolite (CHEBI:76507)
azaspiracid-1 (CHEBI:145152) is a azaspiro compound (CHEBI:35624)
Synonyms Sources
(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 acid SUBMITTER
azaspiracid ChemIDplus
Manual Xrefs Databases
C16907 KEGG COMPOUND
FDB011968 FooDB
HMDB0033805 HMDB
View more database links
Registry Number Type Source
214899-21-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations
Last Modified
17 August 2023