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CHEBI:189780 - Pectenotoxin 7

ChEBI IDCHEBI:189780
ChEBI NamePectenotoxin 7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H68O16
Net Charge0
Average Mass889.045
Monoisotopic Mass888.45074
SMILES[H][C@@]12CC[C@](C)(C[C@@H](C)/C=C(C)/C=C/[C@@]3([H])O[C@]([H])([C@@]4(O)OCC[C@@H](C)[C@H]4O)C[C@@]3([H])OC(=O)[C@H](C)[C@]3([H])CCCC4(CC[C@]([H])(O4)[C@H](O)[C@@]4(C)CC(=O)[C@]([H])(O4)[C@@]4([H])C[C@@]5(C(=O)O)CCC1(O5)O4)O3)O2
InChIInChI=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
InChIKeyIJSPTHZVVHPQQN-WACQSWMTSA-N
Species of MetaboliteComponentSourceComments
Sarcophaga peregrina (ncbitaxon:7386) Whole Organism (NCIT:C13413) MetaboLights (MTBLS4102)
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
4946534ChemSpider
Registry NumbersSources
CAS:124760-17-4ChemIDplus