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CHEBI:209954 - Erinacine J

ChEBI IDCHEBI:209954
ChEBI NameErinacine J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O8
Net Charge0
Average Mass466.571
Monoisotopic Mass466.25667
SMILESCC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@H]4[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O)C24O)C1=O
InChIInChI=1S/C25H38O8/c1-12(2)15(26)7-8-23(3)9-10-24(4)14(18(23)28)6-5-13-17-20(24)33-22-25(17,30)19(32-21(13)29)16(27)11-31-22/h12-14,16-17,19-22,27,29-30H,5-11H2,1-4H3/t13-,14+,16+,17+,19-,20-,21-,22-,23+,24+,25?/m0/s1
InChIKeyQBLVPFLXJOLBJD-FPVNHCJFSA-N
Species of MetaboliteComponentSourceComments
Hericium erinaceus (ncbitaxon:91752) - DOI (10.1016/j.tet.2006.06.091)
ChEBI Ontology
Outgoing Relation(s)
Erinacine J (CHEBI:209954) is a furopyran (CHEBI:74927)
IUPAC Name 
(1S,2R,5S,7S,10S,11S,13S,14R,17S,19R)-11,14,18-trihydroxy-2,5-dimethyl-5-(4-methyl-3-oxopentyl)-12,16,20-trioxapentacyclo[15.2.1.02,7.010,19.013,18]icosan-6-one
Manual XrefsDatabases
17243935ChemSpider