RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118224
RefMet name	Repandiol
Systematic name	(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol
Synonyms	PubChem Synonyms
Exact mass	194.057910 (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	C10H10O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48595 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2
InChIKey	BCBIAVPKBNXJRM-NGJRWZKOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(#C[C@@H]1[C@@H](C(=O)O)O1)C#C[C@@H]1[C@@H](C(=O)O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Epoxides
Sub Class	Epoxides
Distribution of Repandiol 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 Repandiol
External Links
Pubchem CID	127295
ChEBI ID	166496
HMDB ID	HMDB0039606
Chemspider ID	112972
Spectral data for Repandiol standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)