Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68238
Common Name:	PM-Toxin A
Systematic Name:	(4R,12R,20R,28R)-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone
RefMet Name:	PM-Toxin A
Synonyms:	C08553; AC1L4LG3 [PubChem Synonyms]
Exact Mass:	584.4288 (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:	C33H60O8
InChIKey:	RFJUKGGHUDCGDN-QWWQXMGCSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	159223
LIPID MAPS ID:	LMFA05000693
CHEBI ID:	7879
KEGG ID:	C08553
Plant Metabolite Hub(Pmhub):	MS000021292

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