Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69218
Common Name:	Auriculoside
Systematic Name:	(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
RefMet Name:	Auriculoside
Synonyms:	AC1L9CIB; SureCN4743855; C09478; 7,3',5'-Trihydroxy-4'-methoxyflavan 3'-glucoside [PubChem Synonyms]
Exact Mass:	450.1526 (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:	C22H26O10
InChIKey:	IJMWYFHXJWRHQH-PSWNVJQFSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavans, Flavanols and Leucoanthocyanidins
SMILES:	COc1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H]1CCc2ccc(cc2O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442260
CHEBI ID:	2929
KEGG ID:	C09478
Plant Metabolite Hub(Pmhub):	MS000020753

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.