RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043033
RefMet name	Lindheimerine
Systematic name	(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Synonyms	PubChem Synonyms
Exact mass	341.235479 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H31NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68916 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16 -,17-,18-,19-,20+,21-,22+/m1/s1
InChIKey	XLRFZCAOXVMMEG-CBDMQDTOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1[C@@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@@]5(C)CCC[C@@]34C=NC5)(C2)[C@@H]1OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Lindheimerine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Lindheimerine
External Links
Pubchem CID	441744
ChEBI ID	6475
KEGG ID	C08695
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)