Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47873
Common Name:	7,4beta->8)-epicatechin-(4beta->8)-epicatechin>Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin
Systematic Name:	(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Synonyms:	[PubChem Synonyms]
Exact Mass:	864.1902 (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:	C45H36O18
InChIKey:	BYSRPHRKESMCPO-LQNPQWRQSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Biflavonoids and polyflavonoids
ClassyFire direct parent:	Biflavonoids and polyflavonoids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c([C@H]3c4c(cc5c([C@H]6c7c(cc(cc7O[C@](c7ccc(c(c7)O)O)([C@@H]6O)O5)O)O)c4O[C@H](c4ccc(c(c4)O)O)[C@@H]3O)O)c2O1)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	475277
HMDB ID:	HMDB0037672
KEGG ID:	C17631
Chemspider ID:	417255
NP-MRD ID(NMR):	NP0025691
Plant Metabolite Hub(Pmhub):	MS000025954
PhytoHub ID:	PHUB000271

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.