RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158040
RefMet name	Eleganin
Systematic name	[(3aR,4R,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Synonyms	PubChem Synonyms
Exact mass	434.157682 (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	C22H26O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70250 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H, 2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14?,15-,16+,17+,18+,19-,22-/m1/s1
InChIKey	RPCAPUZHOOCZMO-OYFSDADZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@@H]3[C@H](/C(=C\C4[C@@H]1C(=C)C(=O)O4)/CO)O3)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Eleganin 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 Eleganin
External Links
Pubchem CID	118701533
ChEBI ID	4770
KEGG ID	C09401
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)