Metabolomics Structure Database

 
MW REGNO: 28057
Common Name:Deoxyloganin
Systematic Name:methyl (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
RefMet Name:Deoxyloganin
Synonyms: [PubChem Synonyms]
Exact Mass:
374.1577 (neutral)    Calculate m/z:
Formula:C17H26O9
InChIKey:KMHXLGLJTQHEIM-OUEWTLASSA-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(=O)OC
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 339.41 Å3 molecule-1  
Toplogical Polar Sufrace Area: 139.05 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: 0.88  
Molar Refractivity: 88.76  
Fraction sp3 Carbons: 0.82  
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

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