RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155764
RefMet name	Acevaltrate
Systematic name	4-[(acetyloxy)methyl]-7-[(3-methylbutanoyl)oxy]-7,7a-dihydro-2H-spiro[cyclopenta[c]pyran-1,2'-oxirane]-2-yl 3-(acetyloxy)-3-methylbutanoate
Synonyms	PubChem Synonyms
Sum Composition	FA 24:8;O8	View other entries in RefMet with this sum composition
Exact mass	480.199550 (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	C24H32O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46582 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13 ,18,21-22H,7,9-10,12H2,1-6H3
InChIKey	FWKBQAVMKVZEOT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(=O)OC1C2C(=CC(C32CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax diesters
Distribution of Acevaltrate 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 Acevaltrate
External Links
Pubchem CID	22245467
LIPID MAPS	LMFA07010774
ChEBI ID	80704
KEGG ID	C16752
HMDB ID	HMDB0034494
Chemspider ID	11262880
EPA CompTox	DTXCID10218735
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)