Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38725
Common Name:	Enterodiol
Systematic Name:	(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
RefMet Name:	Enterodiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.1518 (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:	C18H22O4
InChIKey:	DWONJCNDULPHLV-HOTGVXAUSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Dibenzylbutane lignans
ClassyFire subclass:	Dibenzylbutanediol lignans
ClassyFire direct parent:	Dibenzylbutanediol lignans
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(C[C@@H](CO)[C@@H](Cc2cccc(c2)O)CO)cc(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115089
CHEBI ID:	81556
HMDB ID:	HMDB0005056
KEGG ID:	C18166
Chemspider ID:	102992
Plant Metabolite Hub(Pmhub):	MS000014121
PhytoHub ID:	PHUB001386

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.