CHEBI:200316 - Erinacine S

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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 Erinacine S
ChEBI ID CHEBI:200316
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O6
Net Charge 0
Average Mass 430.541
Monoisotopic Mass 430.23554
InChI InChI=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
InChIKey YQAQVNZGKXQJMK-ACIBSNEHSA-N
SMILES O=C1C(O)=C2[C@@H]3[C@@H]([C@@]4(CC[C@@]5(C([C@H]4CC2)=C(C(C)C)CC5)C)C)O[C@H]6[C@@]3([C@]1(O)CO6)O
Metabolite of Species Details
Hericium erinaceus (NCBI:txid91752) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
58923185 ChemSpider
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