RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161016
RefMet name	Wilfordine
Systematic name	(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Synonyms	PubChem Synonyms
Exact mass	883.289878 (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	C43H49NO19	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69373 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)2 6-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3 /t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1
InChIKey	XQDBHSNYTFRCNJ-OURLNJDISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OC[C@@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@@]42[C@](C)([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)OC(=O)C(C)(CCc1c(cccn1)C(=O)OC[C@]3(C)O4)O)O)OC(=O)C)OC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Wilfordine 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 Wilfordine
External Links
Pubchem CID	442556
ChEBI ID	10039
KEGG ID	C09992
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)