Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22962
Common Name:	Psoralidin
Systematic Name:	3,9-Dihydroxy-2-prenylcoumestan
RefMet Name:	Psoralidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.0998 (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:	C20H16O5
InChIKey:	YABIJLLNNFURIJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Coumestan flavonoids [PK1209]
SMILES:	CC(=CCc1cc2c(cc1O)oc(=O)c1c3ccc(cc3oc21)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281806
LIPID MAPS ID:	LMPK12090007
CHEBI ID:	8616
HMDB ID:	HMDB0034050
KEGG ID:	C10523
Chemspider ID:	4445118
EPA CompTox DB:	DTXCID2094394
Plant Metabolite Hub(Pmhub):	MS000004190

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	4
Rotatable Bonds:	2
van der Waals Molecular volume:	281.71 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.81 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	5.51
Molar Refractivity:	96.33
Fraction sp3 Carbons:	0.15
sp3 Carbons:	3

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