RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0010176
RefMet name	Thiobinupharidine
Systematic name	(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
Synonyms	PubChem Synonyms
Exact mass	494.296700 (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	C30H42N2O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69371 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14- 34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25?,26?,27+,28+,29+,30+/m1/s1
InChIKey	WBMOHCBEBDKSBI-UFWUZFHRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1CC[C@@H](c2ccoc2)N2C[C@]3(CCC12)C[C@]1(CCC2[C@H](C)CC[C@@H](c4ccoc4)N2C1)SC3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Quinolizidine alkaloids
Distribution of Thiobinupharidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Thiobinupharidine
External Links
Pubchem CID	118701404
ChEBI ID	9548
KEGG ID	C09990
EPA CompTox	DTXCID80964358
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)