Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	138014
Common Name:	Isorhynchophylline
Systematic Name:	methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
RefMet Name:	Isorhynchophylline
Synonyms:	[PubChem Synonyms]
Exact Mass:	384.2049 (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:	C22H28N2O4
InChIKey:	DAXYUDFNWXHGBE-VKCGGMIFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indolizidines [C0000251]
ClassyFire subclass:	Indolizidines [C0000251]
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@H]1CN2CC[C@]3(c4ccccc4NC3=O)[C@@H]2C[C@@H]1/C(=COC)/C(=O)OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3037048
CHEBI ID:	70071
HMDB ID:	HMDB0253688
CHEMBL ID:	CHEMBL480521

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