Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70198
Common Name:	Harrisonin
Systematic Name:	4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
RefMet Name:	Harrisonin
Synonyms:	C08766 [PubChem Synonyms]
Exact Mass:	516.1995 (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:	C27H32O10
InChIKey:	DYNIRWNERRSOEV-HPGFDZHLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1(C)C(=O)[C@@]2([C@](C)(/C=C\C(=O)OC)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@@]4([C@]3(C)[C@]2(O)O1)O5)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281308
KEGG ID:	C08766
Plant Metabolite Hub(Pmhub):	MS000020173

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