Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69364
Common Name:	Tremulacin
Systematic Name:	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate
RefMet Name:	Tremulacin
Synonyms:	Tremulacin(8CI); AC1L9D1T; SureCN1055476; MLS001424184 [PubChem Synonyms]
Exact Mass:	528.1632 (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:	C27H28O11
InChIKey:	RCKCYCDBDYUIGM-LFMHJWGUSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Phenolic glycosides [C0004165]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccccc1COC(=O)C1(C=CCCC1=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:	442544
KEGG ID:	C09973
NP-MRD ID(NMR):	NP0027161
Plant Metabolite Hub(Pmhub):	MS000008603

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