RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118419
RefMet name	Spiredine
Systematic name	(2S)-5-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	353.199094 (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	C22H27NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70851 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10 H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1
InChIKey	SMCYLHSXVDDYCA-UXTSAHMASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]64[C@@H]3C(=O)[C@@H]1CC2[C@H]6N1CCOC51 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Spiredine 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 Spiredine
External Links
Pubchem CID	11953914
ChEBI ID	9238
KEGG ID	C08711
EPA CompTox	DTXCID201008102
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)