CHEBI:189780 - Pectenotoxin 7

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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 7
ChEBI ID CHEBI:189780
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H68O16
Net Charge 0
Average Mass 889.045
Monoisotopic Mass 888.45074
InChI InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44+,45?,46?,47+/m0/s1
InChIKey IJSPTHZVVHPQQN-WACQSWMTSA-N
SMILES O1C23O[C@](C[C@]1(CC2)C(O)=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(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])(CC4=O)C)[H])[H]
Metabolite of Species Details
Sarcophaga peregrina (NCBI:txid7386) Found in Whole Organism (THESAURUS.OWL#C13413). 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 7 (CHEBI:189780) has role marine metabolite (CHEBI:76507)
Pectenotoxin 7 (CHEBI:189780) is a polycyclic ether (CHEBI:36468)
Pectenotoxin 7 (CHEBI:189780) is a spiroketal (CHEBI:72600)
IUPAC Name
(2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid
Manual Xref Database
4946534 ChemSpider
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Registry Number Type Source
124760-17-4 CAS Registry Number ChemIDplus