Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	125337
Common Name:	Isosyringinoside
Systematic Name:	(2S,3S,4R,5R,6S)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	534.1949 (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:	C23H34O14
InChIKey:	RYVGCUJETSKZDU-NXJCARKOSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Glycosyl compounds [C0002105]
SMILES:	COc1cc(/C=C/CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	57399043
CHEMBL ID:	CHEMBL1911059
Plant Metabolite Hub(Pmhub):	MS000011744

Calculated physicochemical properties (?):

Heavy Atoms:	37
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	470.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	221.36 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	14
logP:	0.43
Molar Refractivity:	129.28
Fraction sp3 Carbons:	0.65
sp3 Carbons:	15

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