Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51487
Common Name:	Castanospermine
Systematic Name:	(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
RefMet Name:	Castanospermine
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.1001 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H15NO4
InChIKey:	JDVVGAQPNNXQDW-TVNFTVLESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indolizidines [C0000251]
ClassyFire subclass:	Indolizidines [C0000251]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54445
CHEBI ID:	27860
HMDB ID:	HMDB0249700
KEGG ID:	C02256
Plant Metabolite Hub(Pmhub):	MS000009684

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y