Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	138239
Common Name:	Agnuside
Systematic Name:	[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	466.1475 (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:	C22H26O11
InChIKey:	GLACGTLACKLUJX-QNAXTHAFSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Terpene glycosides [C0002049]
ClassyFire direct parent:	Iridoid O-glycosides [C0004081]
SMILES:	c1cc(ccc1C(=O)OCC1=C[C@H]([C@@H]2C=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442416
CHEMBL ID:	CHEMBL483223
EPA CompTox DB:	DTXCID50213628
Plant Metabolite Hub(Pmhub):	MS000011517

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	409.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	179.51 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	11
logP:	1.34
Molar Refractivity:	112.89
Fraction sp3 Carbons:	0.5
sp3 Carbons:	11

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