Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67588
Common Name:	RETRONECINE
Systematic Name:	(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
RefMet Name:	Retronecine
Synonyms:	Retronecin; Senecifolinene; ( )-Retronecine; (+)-Retronecine; CCRIS 5776 [PubChem Synonyms]
Exact Mass:	155.0946 (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:	C8H13NO2
InChIKey:	HJSJELVDQOXCHO-HTQZYQBOSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
MoNA MS spectra:	View MS spectra
SMILES:	C1=C(CO)[C@@H]2[C@@H](CCN2C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10198
KEGG ID:	C06177
MetaCyc ID:	CPD-13504
Plant Metabolite Hub(Pmhub):	MS000019032

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	148.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.70 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.78
Molar Refractivity:	43.65
Fraction sp3 Carbons:	0.75
sp3 Carbons:	6

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