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CHEBI:81378 - β-nootkatol

ChEBI IDCHEBI:81378
ChEBI Nameβ-nootkatol
Stars
ASCII Namebeta-nootkatol
DefinitionA 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2S,4R,4aS,6R) stereochemistry.
Last Modified3 September 2018
DownloadsMolfile
FormulaC15H24O
Net Charge0
Average Mass220.356
Monoisotopic Mass220.18272
SMILESC=C(C)[C@@H]1CCC2=C[C@@H](O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1
InChIKeyGFNWRKNVTHDNPV-UXOAXIEHSA-N
Species of MetaboliteComponentSourceComments
Alpinia oxyphylla (ncbitaxon:125261) fruit (BTO:0000486) PubMed (23711917)
Callitropsis nootkatensis (ncbitaxon:85954) - PubMed (21654582)
Roles Classification
Biological Role:
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 Relation(s)
β-nootkatol (CHEBI:81378) has role plant metabolite (CHEBI:76924)
β-nootkatol (CHEBI:81378) is a 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol (CHEBI:142044)
IUPAC Name 
(2S,4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
Synonyms  Source
2α-hydroxyvalenceneChEBI
2α-hydroxy-4α,5α,7β-eremophil-1(10),11-dieneChEBI
4α,4aα-dimethyl-6β-(1-methylethenyl)-2,3,4,4a,5,6,7,8-octahydronaphthalene-2α-olChEBI
β-nootkatolChemIDplus
(+)-trans-nootkatolChEBI
trans-nootkatolChEBI
UniProt Name  Source
nootkatolUniProt
Manual XrefsDatabases
C17915KEGG COMPOUND
HMDB0013688HMDB
Registry NumbersSources
Reaxys:2212839Reaxys
CAS:50763-67-2KEGG COMPOUND
CAS:50763-67-2ChemIDplus
Citations