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
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 Types Sources
10728830 PubMed citation Europe PMC
26694421 PubMed citation Europe PMC
26865666 PubMed citation Europe PMC
28554022 PubMed citation Europe PMC
28848202 PubMed citation Europe PMC
28939011 PubMed citation Europe PMC
29107028 PubMed citation Europe PMC
Last Modified
17 August 2023