Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204376
Common Name:	Peonidin 3-arabinoside
Systematic Name:	3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(4-hydroxy-3-methoxy-phenyl)chromenylium-5,7-diol
RefMet Name:	Peonidin 3-arabinoside
Synonyms:	Peonidin 3-O-arabinoside [PubChem Synonyms]
Exact Mass:	433.1135 (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:	C21H21O10
InChIKey:	KGHFAKPGOXLHAB-BNDYYXHWSA-O
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Anthocyanidins
SMILES:	COc1cc(ccc1O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	131752294
CHEBI ID:	176357
HMDB ID:	HMDB0038089

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.