Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129164
Common Name:	Secoisolariciresinol Diglucoside
Systematic Name:	(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	686.2786 (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:	C32H46O16
InChIKey:	SBVBJPHMDABKJV-PGCJWIIOSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Lignan glycosides [C0001511]
ClassyFire subclass:	Lignan glycosides [C0001511]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(ccc1O)C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](Cc1ccc(c(c1)OC)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9917980
NP-MRD ID(NMR):	NP0030487
CHEMBL ID:	CHEMBL2425486
PhytoHub ID:	PHUB001695

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	15
van der Waals Molecular volume:	615.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	261.82 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	16
logP:	1.77
Molar Refractivity:	170.22
Fraction sp3 Carbons:	0.62
sp3 Carbons:	20

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