Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28077
Common Name:	8-Epiiridodial glucoside
Systematic Name:	(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	8-Epiiridodial glucoside
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.1679 (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:	C16H26O7
InChIKey:	UKWQRDBDDIGHEQ-XLOWEYQUSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [LMPR010207]
SMILES:	C[C@@H]1CC[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)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443337
LIPID MAPS ID:	LMPR0102070025
CHEBI ID:	2318
KEGG ID:	C11656
Plant Metabolite Hub(Pmhub):	MS000022473

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	307.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.75 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	1.73
Molar Refractivity:	82.42
Fraction sp3 Carbons:	0.88
sp3 Carbons:	14

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