valerianol (CHEBI:143779)

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ChEBI Name	valerianol

ChEBI ID	CHEBI:143779

Definition	A member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer).

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Kristian Axelsen

Supplier Information

Download	Molfile XML SDF

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Formula

C15H26O

Net Charge

Average Mass

222.372

Monoisotopic Mass

222.19837

InChI

InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1

InChIKey

MQWIFDHBNGIVPO-KYOSRNDESA-N

SMILES

[C@H]1(CCC=C2[C@]1(C[C@@H](CC2)C(O)(C)C)C)C

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology
Outgoing	valerianol (CHEBI:143779) has role plant metabolite (CHEBI:76924) valerianol (CHEBI:143779) is a eremophilane sesquiterpenoid (CHEBI:36753) valerianol (CHEBI:143779) is a germacrane sesquiterpenoid (CHEBI:68588) valerianol (CHEBI:143779) is a octahydronaphthalenes (CHEBI:138397) valerianol (CHEBI:143779) is a tertiary alcohol (CHEBI:26878)

IUPAC Name

2-[(2R,8R,8aS)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol

Registry Number	Type	Source
20489-45-6	CAS Registry Number	ChEBI

Last Modified

05 June 2019