Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70391
Common Name:	Gnetin A
Systematic Name:	(1S,5R,6R,7R)-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]oct-3-ene-2,8-dione
RefMet Name:	Gnetin A
Synonyms:	AC1NQYY7; C10260 [PubChem Synonyms]
Exact Mass:	454.1416 (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:	C28H22O6
InChIKey:	SVSWTEAHRCVGAR-XJAAUWFPSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Diarylheptanoids [C0002650]
ClassyFire subclass:	Linear diarylheptanoids [C0002651]
ClassyFire direct parent:	Linear diarylheptanoids [C0002651]
SMILES:	C(=C\C1=CC(=O)[C@@H]2[C@H](c3ccc(cc3)O)[C@@H](c3cc(cc(c3)O)O)[C@H]1C2=O)/c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281714
KEGG ID:	C10260
EPA CompTox DB:	DTXCID401070375
Plant Metabolite Hub(Pmhub):	MS000021501

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