Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144298
Common Name:	Mezerein
Systematic Name:	[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
RefMet Name:	Mezerein
Synonyms:	[PubChem Synonyms]
Exact Mass:	654.2465 (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:	C38H38O10
InChIKey:	DLEDLHFNQDHEOJ-UDTOXTEMSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Diterpenoids [C0001551]
ClassyFire direct parent:	Rhamnofolane and daphnane diterpenoids [C0003494]
SMILES:	C=C(C)[C@]12[C@@H]([C@@H](C)[C@]34[C@@H]5C=C(C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1O[C@](c1ccccc1)(O2)O4)O5)O)O)OC(=O)/C=C/C=C/c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24832075
HMDB ID:	HMDB0254694
EPA CompTox DB:	DTXCID50810136
Plant Metabolite Hub(Pmhub):	MS000020481

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