Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	94410
Common Name:	Myxalamid A
Systematic Name:	(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	415.3086 (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:	C26H41NO3
InChIKey:	GDEZZTBHSFKRJN-CCICZWJZSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Monoterpenoids [C0001549]
ClassyFire direct parent:	Acyclic monoterpenoids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@H](C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6440913
Natural Products Atlas ID:	NPA024872
NP-MRD ID(NMR):	NP0021843
Plant Metabolite Hub(Pmhub):	MS000022881

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