Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53223
Common Name:	Hyperforin
Systematic Name:	(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
RefMet Name:	Hyperforin
Synonyms:	(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione; Hyperforin; hiperforina; hyperforine [PubChem Synonyms]
Exact Mass:	536.3866 (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:	C35H52O4
InChIKey:	IWBJJCOKGLUQIZ-HQKKAZOISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(=C([C@@]1(C(=O)C(C)C)C2=O)O)CC=C(C)C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441298
CHEBI ID:	5834
HMDB ID:	HMDB0030463
KEGG ID:	C07608
EPA CompTox DB:	DTXCID40812841
Plant Metabolite Hub(Pmhub):	MS000019605

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	603.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	71.44 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	8.99
Molar Refractivity:	161.40
Fraction sp3 Carbons:	0.63
sp3 Carbons:	22

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