RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0031407
RefMet name	Dehydroascorbic acid
Alternative name	L-Dehydroascorbic acid
Systematic name	(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione
Synonyms	PubChem Synonyms
Exact mass	174.016440 (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	C6H6O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51531 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
InChIKey	SBJKKFFYIZUCET-JLAZNSOCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Gamma butyrolactones
Distribution of Dehydroascorbic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Dehydroascorbic acid
External Links
Pubchem CID	440667
ChEBI ID	27956
KEGG ID	C05422
HMDB ID	HMDB0001264
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)