Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70229
Common Name:	Daphnoretin
Systematic Name:	7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one
RefMet Name:	Daphnoretin
Synonyms:	Thymelol; CHEBI:4324; COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-; NSC 291852; NSC-291852 [PubChem Synonyms]
Exact Mass:	352.0583 (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:	C19H12O7
InChIKey:	JRHMMVBOTXEHGJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Coumarins
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc2cc(c(=O)oc2cc1O)Oc1ccc2ccc(=O)oc2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281406
CHEBI ID:	4324
HMDB ID:	HMDB0250858
KEGG ID:	C09216
EPA CompTox DB:	DTXCID3096741
Plant Metabolite Hub(Pmhub):	MS000010170

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.