Metabolomics Structure Database

 
MW REGNO: 70451
Common Name:Taxine A
Systematic Name:(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2S,6R)-1,6-dimethyl-2-piperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isobenzofuran-1-one
RefMet Name:Taxine A
Synonyms:NSC674284; NSC-674284; C10619 [PubChem Synonyms]
Exact Mass:
641.3200 (neutral)    Calculate m/z:
Formula:C35H47NO10
InChIKey:KOTXAHKUCAQPQA-MCBQMXOVSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:Tricarboxylic acids and derivatives [C0001986]
SMILES:CC1(C)[C@@H]2C[C@@H](OC(C)=O)C(C)=C1[C@H](O)C(=O)[C@]1(C)CC(=C[C@H]2OC(C)=O)[C@@H](C[C@H]1O)OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5281829
CHEBI ID:9417
KEGG ID:C10619
Plant Metabolite Hub(Pmhub):MS000021784

Calculated physicochemical properties (?):

Heavy Atoms: 46  
Rings: 4  
Aromatic Rings: 1  
Rotatable Bonds: 10  
van der Waals Molecular volume: 628.86 Å3 molecule-1  
Toplogical Polar Sufrace Area: 159.90 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 11  
logP: 4.54  
Molar Refractivity: 169.97  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 21  

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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