CHEBI:189874 - Pectenotoxin 2

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ChEBI Name Pectenotoxin 2
ChEBI ID CHEBI:189874
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H70O14
Net Charge 0
Average Mass 859.063
Monoisotopic Mass 858.47656
InChI InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1
InChIKey PTKFEDGHUVZLPL-LLUYWJARSA-N
SMILES O1[C@@]23O[C@](C[C@@]1(CC2)C)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]
Metabolite of Species Details
marine plankton environmental sample (NCBI:txid632957) Found in endometabolome See: MetaboLights Study
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 Pectenotoxin 2 (CHEBI:189874) has role marine metabolite (CHEBI:76507)
Pectenotoxin 2 (CHEBI:189874) is a polycyclic ether (CHEBI:36468)
Pectenotoxin 2 (CHEBI:189874) is a spiroketal (CHEBI:72600)
IUPAC Name
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Manual Xrefs Databases
4941948 ChemSpider
C20012 KEGG COMPOUND
View more database links
Registry Number Type Source
97564-91-5 CAS Registry Number ChemIDplus