Metabolomics Structure Database

 
MW REGNO: 68354
Common Name:Tarennoside
Systematic Name:(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
RefMet Name:Tarennoside
Synonyms:AC1L4ANK; C11654; CHEMBL482603 [PubChem Synonyms]
Exact Mass:
358.1264 (neutral)    Calculate m/z:
Formula:C16H22O9
InChIKey:CSSBAEZXGJABKW-SWZHBTMOSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C10 isoprenoids
SMILES:C1=C(CO)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:182279
LIPID MAPS ID:LMPR0102070042
CHEBI ID:9403
KEGG ID:C11654
EPA CompTox DB:DTXCID00221672
Plant Metabolite Hub(Pmhub):MS000022471

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 319.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 150.05 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 9  
logP: 0.08  
Molar Refractivity: 84.69  
Fraction sp3 Carbons: 0.69  
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

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