Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52793
Common Name:	(+)-pinoresinol
Systematic Name:	(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
RefMet Name:	Pinoresinol
Synonyms:	(+)-Pinoresinol; (+)-pinoresinol; 4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol); pinoresinol [PubChem Synonyms]
Exact Mass:	358.1416 (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:	C20H22O6
InChIKey:	HGXBRUKMWQGOIE-AFHBHXEDSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Furanoid lignans [C0003686]
ClassyFire subclass:	Furanoid lignans [C0003686]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)OC)O)[C@H]2CO1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73399
CHEBI ID:	40
HMDB ID:	HMDB0301807
MetaCyc ID:	CPD-8905

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	320.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	81.52 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	3.76
Molar Refractivity:	94.66
Fraction sp3 Carbons:	0.40
sp3 Carbons:	8

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