Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70526
Common Name:	Myxalamid B
Systematic Name:	(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(1S)-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-heptadeca-2,4,6,8,10,14-hexaenamide
RefMet Name:	Myxalamid B
Synonyms:	Myxalamide B; AC1NQZGN; LS-74176 [PubChem Synonyms]
Exact Mass:	401.2930 (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:	C25H39NO3
InChIKey:	QQZJCNSHAVQKIC-DDKJXSSXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(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 RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282085
KEGG ID:	C12159
Natural Products Atlas ID:	NP024871
NP-MRD ID(NMR):	NP0021844
Plant Metabolite Hub(Pmhub):	MS000022882

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