Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69455
Common Name:	Lusitanicoside
Systematic Name:	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
RefMet Name:	Lusitanicoside
Synonyms:	AC1L9DFB; C10474; MolPort-005-945-865; NP-013522 [PubChem Synonyms]
Exact Mass:	442.1839 (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:	C21H30O10
InChIKey:	DAELTTGCCPRYTP-ZLQZEYEISA-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]
SMILES:	C=CCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442799
CHEBI ID:	6575
HMDB ID:	HMDB0034120
KEGG ID:	C10474
EPA CompTox DB:	DTXCID30964404
Plant Metabolite Hub(Pmhub):	MS000011520

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	401.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	162.44 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	10
logP:	1.59
Molar Refractivity:	111.57
Fraction sp3 Carbons:	0.62
sp3 Carbons:	13

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