Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	126761
Common Name:	Sodium;4-[[7-(4-Carbamoyloxy-3-Hydroxy-5-Methoxy-6,6-Dimethyloxan-2-Yl)Oxy-4-Hydroxy-8-Methyl-2-Oxochromen-3-Yl]Carbamoyl]-2-(3-Methylbut-2-Enyl)Phenolate
Systematic Name:	sodium;4-[[7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
Synonyms:	[PubChem Synonyms]
Exact Mass:	634.2139 (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:	C31H35N2NaO11
InChIKey:	WWPRGAYLRGSOSU-UHFFFAOYSA-M
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Coumarins and derivatives
ClassyFire subclass:	Coumarin glycosides
SMILES:	CC(=CCc1cc(ccc1[O-])C(=O)Nc1c(c2ccc(c(C)c2oc1=O)OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)O)C.[Na+]
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	54730021
CHEMBL ID:	CHEMBL2079809

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.