CHEBI:190250 - Pectenotoxin 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 Pectenotoxin 1
ChEBI ID CHEBI:190250
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H70O15
Net Charge 0
Average Mass 875.062
Monoisotopic Mass 874.47147
InChI InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/m0/s1
InChIKey KJWMGLBVDNMNQW-VWTMXFPPSA-N
SMILES O1[C@@]23O[C@](C[C@@]1(CC2)CO)([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
Synechococcus elongatus PCC 7942 (NCBI:txid32046) Found in cell culture (BTO:0000214). 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 1 (CHEBI:190250) has role marine metabolite (CHEBI:76507)
Pectenotoxin 1 (CHEBI:190250) is a polycyclic ether (CHEBI:36468)
Pectenotoxin 1 (CHEBI:190250) 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-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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 Xref Database
4942381 ChemSpider
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Registry Number Type Source
97564-90-4 CAS Registry Number ChemIDplus