Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68487
Common Name:	NSC697380
Systematic Name:	(1S,2R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine-1,2-diol
RefMet Name:	Crotanecine
Synonyms:	Crotanecine; AC1L97OA; NSC-697380; C10284 [PubChem Synonyms]
Exact Mass:	171.0895 (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:	C8H13NO3
InChIKey:	VMWCRDCGNVMCGJ-OECOWPMFSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	C1=C(CO)C2[C@@H]([C@@H](CN2C1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701157
KEGG ID:	C10284
Plant Metabolite Hub(Pmhub):	MS000021525

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