Lagochilin

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Systematic / IUPAC Name: (2R,2'R,4a'S,5S,5'R,6'S,8a'S)-5-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol

ID: Reference5087

Other Names: Lagochiline;
(1R,2S,4aS,5R,5'S,6R,8aS)-5'-(2-Hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;
Spiro[furan-2(3H),1'(2'H)-naphthalene]-5,5'-dimethanol, decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethyl-, (2R,2'R,4'aS,5S,5'R,6'S,8'aS)-

Formula: C20H36O5

Class: Drugs of Abuse/Illegal Drugs Endogenous Metabolites

Spectral Data

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

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 7/7/2016 8:59:02 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-/m1/s1
InChI Key XYPPDQHBNJURHU-IPOQXWOTSA-N
Canonical SMILES CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C
CAS 23554816
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Other Names Lagochiline;
(1R,2S,4aS,5R,5'S,6R,8aS)-5'-(2-Hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;
Spiro[furan-2(3H),1'(2'H)-naphthalene]-5,5'-dimethanol, decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethyl-, (2R,2'R,4'aS,5S,5'R,6'S,8'aS)-

In Other Databases

Wikipedia Lagochilin
ChEMBL CHEMBL2165226
ChemSpider 5417062
PubChem 7061097