Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27436
Common Name:	6,8-Diprenylnaringenin
Systematic Name:	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
RefMet Name:	6,8-Diprenylnaringenin
Synonyms:	Senegalensein [PubChem Synonyms]
Exact Mass:	408.1937 (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:	C25H28O5
InChIKey:	HCNLDGTUMBOHKT-NRFANRHFSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCc1c(c(CC=C(C)C)c2c(C(=O)C[C@@H](c3ccc(cc3)O)O2)c1O)O)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	124035
LIPID MAPS ID:	LMPK12140276
CHEBI ID:	2156
KEGG ID:	C09724
Plant Metabolite Hub(Pmhub):	MS000010419

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	402.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.06 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	5.53
Molar Refractivity:	116.46
Fraction sp3 Carbons:	0.32
sp3 Carbons:	8

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