Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204399
Common Name:	Daidzin 6''-O-malonate
Systematic Name:	3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
RefMet Name:	Daidzin 6''-O-malonate
Synonyms:	6"-O-Malonyldaidzin [PubChem Synonyms]
Exact Mass:	502.1111 (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:	C24H22O12
InChIKey:	MTXMHWSVSZKYBT-ASDZUOGYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Isoflavonoids
ClassyFire subclass:	Isoflavonoid O-glycosides
ClassyFire direct parent:	Isoflavonoid O-glycosides
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1c1coc2cc(ccc2c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	9913968
CHEBI ID:	80371
KEGG ID:	C16191
Chemspider ID:	8089617

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.