Speciosin S (CHEBI:205155)

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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	Speciosin S

ChEBI ID	CHEBI:205155

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C13H22O4

Net Charge

Average Mass

242.315

Monoisotopic Mass

242.15181

InChI

InChI=1S/C13H22O4/c1-9(8-17-10(2)14)3-4-11-7-12(15)5-6-13(11)16/h3,11-13,15-16H,4-8H2,1-2H3/b9-3+/t11-,12+,13+/m1/s1

InChIKey

DTHXMJGGCSZXQA-LMMDMQGESA-N

SMILES

O=C(OC/C(=C/C[C@H]1[C@@H](O)CC[C@@H](C1)O)/C)C

Metabolite of Species	Details
Hexagonia (NCBI:txid114778)	See: PubMed

ChEBI Ontology
Outgoing	Speciosin S (CHEBI:205155) is a cyclohexanols (CHEBI:23480)

IUPAC Name

[(E)-4-[(1R,2S,5S)-2,5-dihydroxycyclohexyl]-2-methylbut-2-enyl] acetate