RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0034289
RefMet name	Perseitol
Systematic name	(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol
Synonyms	PubChem Synonyms
Exact mass	212.089605 (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	C7H16O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50018 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
InChIKey	OXQKEKGBFMQTML-BIVRFLNRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar alcohols
Distribution of Perseitol 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 Perseitol
External Links
Pubchem CID	441436
ChEBI ID	8029
KEGG ID	C08255
HMDB ID	HMDB0033750
PhytoHub DB	PHUB001956
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)