RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139122
RefMet name	Santiaguine
Systematic name	[2,4-diphenyl-3-[5-[(2R)-2-piperidyl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2R)-2-piperidyl]-3,4-dihydro-2H-pyridin-1-yl]methanone
Synonyms	PubChem Synonyms
Exact mass	592.377727 (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	C38H48N4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69398 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24- 12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32-,33?,34?,35?,36?/m1/s1
InChIKey	OHNNTQXKHRISJP-AAGWKZJCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)C1C(C(c2ccccc2)C1C(=O)N1CCCC(=C1)[C@H]1CCCCN1)C(=O)N1CCCC(=C1)[C@H]1CCCCN1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Hydropyridines
Sub Class	Hydropyridines
Distribution of Santiaguine 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 Santiaguine
External Links
Pubchem CID	442656
ChEBI ID	114
KEGG ID	C10170
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)