Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22490
Common Name:	Prunetin
Systematic Name:	5,4'-Dihydroxy-7-methoxyisoflavone
RefMet Name:	Prunetin
Synonyms:	Prunusetin [PubChem Synonyms]
Exact Mass:	284.0685 (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:	C16H12O5
InChIKey:	KQMVAGISDHMXJJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(c2c(c1)occ(c1ccc(cc1)O)c2=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281804
LIPID MAPS ID:	LMPK12050353
CHEBI ID:	8600
HMDB ID:	HMDB0034127
KEGG ID:	C10521
Chemspider ID:	4445116
MetaCyc ID:	CPD-3521
EPA CompTox DB:	DTXCID102530
Plant Metabolite Hub(Pmhub):	MS000010418
PhytoHub ID:	PHUB000230

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	238.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.78
Molar Refractivity:	77.91
Fraction sp3 Carbons:	0.06
sp3 Carbons:	1

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.