RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137226
RefMet name	Cardiospermin
Systematic name	2-(beta-D-glucopyranosyloxy)-3-(hydroxymethyl)but-3-enenitrile
Synonyms	PubChem Synonyms
Exact mass	275.100504 (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	C11H17NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68343 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1
InChIKey	MQTLCYHUTVTHFO-MPVQUNCYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Cyanogenic glycosides
Distribution of Cardiospermin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Cardiospermin
External Links
Pubchem CID	179647
ChEBI ID	3413
KEGG ID	C08328
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)