Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78615
Common Name:	Undecylprodigiosin
Systematic Name:	2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole
RefMet Name:	Undecylprodigiosin
Synonyms:	[PubChem Synonyms]
Exact Mass:	393.2780 (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:	C25H35N3O
InChIKey:	HIYSWASSDOXZLC-HKOYGPOVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrroles [C0000090]
ClassyFire subclass:	Substituted pyrroles [C0002257]
ClassyFire direct parent:	Dipyrrins [C0002028]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCCCc1ccc(/C=C/2\C(=CC(=N2)c2ccc[nH]2)OC)[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135433360
HMDB ID:	HMDB0259405
KEGG ID:	C12023
NP-MRD ID(NMR):	NP0021552
Plant Metabolite Hub(Pmhub):	MS000022781

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