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CHEBI:200316 - Erinacine S

ChEBI IDCHEBI:200316
ChEBI NameErinacine S
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILESCC(C)C1=C2[C@H]3CCC4=C(O)C(=O)[C@@]5(O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-20(23)31-21-25(17,29)24(28,11-30-21)19(27)18(14)26/h12,15,17,20-21,26,28-29H,5-11H2,1-4H3/t15-,17-,20+,21+,22-,23-,24+,25+/m1/s1
InChIKeyYQAQVNZGKXQJMK-ACIBSNEHSA-N
Species of MetaboliteComponentSourceComments
Hericium erinaceus (ncbitaxon:91752) - PubMed (26807743)
ChEBI Ontology
Outgoing Relation(s)
Erinacine S (CHEBI:200316) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,2R,5R,10R,16R,19S,20R,21R)-14,16,20-trihydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one
Manual XrefsDatabases
58923185ChemSpider