Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	127135
Common Name:	Gigantol
Systematic Name:	4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	274.1205 (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:	C16H18O4
InChIKey:	BMSPEISBKGSBTR-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
SMILES:	COc1cc(CCc2ccc(c(c2)OC)O)cc(c1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10221179
HMDB ID:	HMDB0129940
CHEMBL ID:	CHEMBL219553
EPA CompTox DB:	DTXCID10140603
Plant Metabolite Hub(Pmhub):	MS000174115

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