Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27199
Common Name:	Sophoranone
Systematic Name:	(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
RefMet Name:	Sophoranone
Synonyms:	[PubChem Synonyms]
Exact Mass:	460.2614 (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:	C30H36O4
InChIKey:	IORSRBKNYXPSDO-NDEPHWFRSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(c(CC=C(C)C)c2O1)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441767
LIPID MAPS ID:	LMPK12140034
CHEBI ID:	9199
KEGG ID:	C08719
NP-MRD ID(NMR):	NP0037475
EPA CompTox DB:	DTXCID10964144
Plant Metabolite Hub(Pmhub):	MS000020135

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	477.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	7.33
Molar Refractivity:	137.94
Fraction sp3 Carbons:	0.37
sp3 Carbons:	11

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