Metabolomics Structure Database

 
MW REGNO: 28063
Common Name:(+)-Iridodial
Systematic Name:(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carbaldehyde
RefMet Name:Iridodial
Synonyms: [PubChem Synonyms]
Exact Mass:
168.1150 (neutral)    Calculate m/z:
Formula:C10H16O2
InChIKey:HMCYXRFNNOPPPR-AXTSPUMRSA-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]([C@@H](C)C=O)[C@@H]1C=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442426
LIPID MAPS ID:LMPR0102070011
CHEBI ID:25
KEGG ID:C09785

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 181.50 Å3 molecule-1  
Toplogical Polar Sufrace Area: 34.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 1.68  
Molar Refractivity: 46.67  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 8  

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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