RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137288
RefMet name	Carpaine
Systematic name	[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl pyridine-3-carboxylate
Synonyms	PubChem Synonyms
Exact mass	478.377058 (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	C28H50N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69382 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26, 29-30H,3-20H2,1-2H3/t21-,22-,23?,24?,25?,26?/m0/s1
InChIKey	AMSCMASJCYVAIF-OXMFEONNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N[C@H]3C)N1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Carpaine 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 Carpaine
External Links
Pubchem CID	5315717
ChEBI ID	3433
KEGG ID	C10135
HMDB ID	HMDB0030272
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)