Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68231
Common Name:	Daphneticin
Systematic Name:	(2R,3R)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Synonyms:	C09924; AC1L4JR8 [PubChem Synonyms]
Exact Mass:	386.1002 (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:	C20H18O8
InChIKey:	QLFQDIADUIVNRF-CRAIPNDOSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Coumarinolignans
ClassyFire subclass:	Coumarinolignans
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(cc(c1O)OC)[C@@H]1[C@@H](CO)Oc2c(ccc3ccc(=O)oc23)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	158341
KEGG ID:	C09924
NP-MRD ID(NMR):	NP0024128
Plant Metabolite Hub(Pmhub):	MS000021140

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.