RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0023098
RefMet name	Dehypoxanthine futalosine
Systematic name	3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid
Synonyms	PubChem Synonyms
Exact mass	296.089605 (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	C14H16O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	57695 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,1 2-,14?/m1/s1
InChIKey	XWPBBHHZDYSYMS-ZXRVKKJVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]1[C@H]([C@H](C(O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Butyrophenones
Sub Class	Butyrophenones
Distribution of Dehypoxanthine futalosine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Dehypoxanthine futalosine
External Links
Pubchem CID	25137931
ChEBI ID	51312
KEGG ID	C17010
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)