Kahweol

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Systematic / IUPAC Name: (1S,12S,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~ 0~4,12~ 0~5,9~]nonadeca-5(9),6,10-trien-17-ol

ID: Reference5891

Other Names: 3bS,4,5,6,7R,8R,9,10,10aR,10bS-Decahydro-7-hydroxy-10b-methyl-5aS,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol

Formula: C20H26O3

Class: Endogenous Metabolites

Spectral Data

Kahweol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 117
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/3/2016 9:26:05 AM
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Identificators

InChI InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1
InChI Key JEKMKNDURXDJAD-JUKDXYPLSA-N
Canonical SMILES CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
CAS 6894435
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Other Names 3bS,4,5,6,7R,8R,9,10,10aR,10bS-Decahydro-7-hydroxy-10b-methyl-5aS,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol

In Other Databases

ChEMBL CHEMBL1593983
ChemSpider 13082889
Wikipedia Kahweol
PubChem 15940202