RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037093
RefMet name	Castanospermine
Systematic name	(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
Synonyms	PubChem Synonyms
Exact mass	189.100109 (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	C8H15NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51487 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
InChIKey	JDVVGAQPNNXQDW-TVNFTVLESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Indolizidines
Sub Class	Indolizidines
Distribution of Castanospermine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Castanospermine
External Links
Pubchem CID	54445
ChEBI ID	27860
KEGG ID	C02256
HMDB ID	HMDB0249700
Spectral data for Castanospermine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)