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CHEBI:186086 - Pectenotoxin 2 secoacid

ChEBI IDCHEBI:186086
ChEBI NamePectenotoxin 2 secoacid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H72O15
Net Charge0
Average Mass877.078
Monoisotopic Mass876.48712
SMILESCC(/C=C/C1OC(C2(O)OCCC(C)C2O)CC1O)=C\C(C)CC1(C)CCC(C23CCC(C)(CC(C4OC(C)(C(O)C5CCC6(CCCC(C(C)C(=O)O)O6)O5)CC4=O)O2)O3)O1
InChIInChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+
InChIKeyDGIMWLBARADZNP-UGXWGHHOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Pectenotoxin 2 secoacid (CHEBI:186086) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name 
2-[2-[[5-[1-[5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
Manual XrefsDatabases
35014915ChemSpider
HMDB0040133HMDB