Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53460
Common Name:	Syringin
Systematic Name:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside
RefMet Name:	Syringin
Synonyms:	Eleutheroside B; Ligustrin; Lilacin; MAGNOLENIN A; Methoxyconiferine; Syrigin; Syringenin; Syringin; Syringoside; beta-Terpineol [PubChem Synonyms]
Exact Mass:	372.1420 (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:	C17H24O9
InChIKey:	QJVXKWHHAMZTBY-GCPOEHJPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Phenolic glycosides [C0004165]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(/C=C/CO)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5316860
CHEBI ID:	9380
KEGG ID:	C01533
BMRB ID:	bmse000613
NP-MRD ID(NMR):	NP0002817
EPA CompTox DB:	DTXCID90809680
Plant Metabolite Hub(Pmhub):	MS000011560

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	335.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	140.14 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	0.89
Molar Refractivity:	93.60
Fraction sp3 Carbons:	0.53
sp3 Carbons:	9

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