RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139099
RefMet name	Plumieride
Systematic name	(1S,2R,4aS,7aS)-1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4-((1S)-1-hydroxyethyl)-5-oxospiro(cyclopenta(c)pyran-7(1H),2(5H)-furan)-4-carboxylic acid methyl ester
Synonyms	PubChem Synonyms
Exact mass	470.142430 (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	C21H26O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67875 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9, 12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
InChIKey	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)O 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 Plumieride in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Plumieride
External Links
Pubchem CID	72319
ChEBI ID	8275
KEGG ID	C09797
HMDB ID	HMDB0256647
EPA CompTox	DTXCID90220593
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)