Irieol B (CHEBI:226660)

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CHEBI:226660 - Irieol B

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ChEBI ID	CHEBI:226660
ChEBI Name	Irieol B
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Submitter	MetaboLights
Downloads	Molfile

Formula	C20H34Br2O3
Net Charge	0
Average Mass	482.297
Monoisotopic Mass	480.08747
SMILES	CC1(C)C[C@@](O)(C[C@@H]2[C@H](O)C[C@]3(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]23)CC[C@@H]1Br
InChI	InChI=1S/C20H34Br2O3/c1-17(2)11-20(25,8-6-14(17)21)9-12-13(23)10-18(3)15(22)5-7-19(4,24)16(12)18/h12-16,23-25H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,18-,19-,20+/m1/s1
InChIKey	KODSWYTWIBQVBW-UJCHQGQXSA-N

ChEBI Ontology

Outgoing Relation(s)
	Irieol B (CHEBI:226660) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
(2R,3S,3aS,4R,7S,7aS)-7-bromo-3-[[(1S,4S)-4-bromo-1-hydroxy-3,3-dimethylcyclohexyl]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-2,4-diol

Manual Xrefs	Databases
10470515	ChemSpider