RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0113414
RefMet name	Catheduline E2
Systematic name	methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Synonyms	PubChem Synonyms
Exact mass	700.263213 (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	C38H40N2O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69349 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-1 8-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s 1
InChIKey	JNJVNIAUYUVQJX-VIUWVPTDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)c3cccnc3)[C@H]([C@@H]([C@@H]3C[C@]12OC3(C)C)OC(=O)c1cccnc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of Catheduline E2 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 Catheduline E2
External Links
Pubchem CID	442517
ChEBI ID	3471
KEGG ID	C09935
EPA CompTox	DTXCID30964343
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)