Cafestol

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Systematic / IUPAC Name: (1S,4S,12S,13R,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13 04,12 05,9]nonadeca-5(9),6-dien-17-ol

ID: Reference5863

Other Names: Cafesterol;
5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-

Formula: C20H28O3

Class: Endogenous Metabolites

Spectral Data

Cafestol 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 107
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/31/2016 7:28:15 AM
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Identificators

InChI InChI=1S/C20H28O3/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/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
InChI Key DNJVYWXIDISQRD-HWUKTEKMSA-N
Canonical SMILES CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
CAS 469830
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Other Names Cafesterol;
5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-

In Other Databases

Wikipedia Cafestol
ChemIDPlus 000469830
KEGG C09066
PubChem 108052
ChEMBL CHEMBL1407645
ChemSpider 97155
ChEBI CHEBI:3291