CHEBI:216644 - Simplicibetain

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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 Simplicibetain
ChEBI ID CHEBI:216644
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H38O5
Net Charge 0
Average Mass 430.585
Monoisotopic Mass 430.27192
InChI InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18+,24+,25-,26-/m0/s1
InChIKey HZEVYBOSABKEMZ-DPXDLHFZSA-N
SMILES O=C1C(=C([C@]2(C[C@@]3(OC2=C1C)[C@@]4([C@H](C([C@H](O)CC4)(C)C)CC[C@@H]3C)C)C)C)C(=O)OC
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Simplicibetain (CHEBI:216644) is a benzofurans (CHEBI:35259)
IUPAC Name
methyl (3R,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-5'-carboxylate
Manual Xref Database
78437563 ChemSpider
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