Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70915
Common Name:	Myxalamid S
Systematic Name:	(2E,4E,8E,10E,12R,13R,14E)-7,13-dihydroxy-N-[(1S)-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-heptadeca-2,4,8,10,14-pentaenamide
Synonyms:	C12157 [PubChem Synonyms]
Exact Mass:	419.3036 (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:	C25H41NO4
InChIKey:	GADFOYPOADGIMS-NWAXCZKQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
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)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953999
KEGG ID:	C12157
Plant Metabolite Hub(Pmhub):	MS000022880

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