RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012409
RefMet name	Tetraneurin A
Systematic name	[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate
Synonyms	PubChem Synonyms
Exact mass	322.141640 (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	C17H22O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68326 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16 +,17-/m1/s1
InChIKey	DKYQYDPTWYXAFT-BEANVFONSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1[C@@H]2CC[C@H](COC(=O)C)[C@@]3(CCC(=O)[C@@]3(C)[C@@H]2OC1=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Tetraneurin A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Tetraneurin A
External Links
Pubchem CID	174868
ChEBI ID	9498
KEGG ID	C09559
EPA CompTox	DTXCID30218510
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)