Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50666
Common Name:	Polyneuridine aldehyde
Systematic Name:	methyl 16-formylsarpagan-17-oate
RefMet Name:	Polyneuridine aldehyde
Synonyms:	polyneuridine aldehyde [PubChem Synonyms]
Exact Mass:	350.1630 (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:	C21H22N2O3
InChIKey:	BRJNQOSDCDNITN-QZQCDTMFSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Macroline alkaloids [C0003759]
ClassyFire subclass:	Macroline alkaloids [C0003759]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C/C=C\1/CN2[C@H]3C[C@@H]1[C@](C=O)([C@@H]2Cc1c2ccccc2[nH]c31)C(=O)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15984703
CHEBI ID:	16829
HMDB ID:	HMDB0304467
Plant Metabolite Hub(Pmhub):	MS000022450

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