Metabolomics Structure Database

 
MW REGNO: 69048
Common Name:8-(3,3-Dimethylallyl)spatheliachromene
Systematic Name:5-hydroxy-2,2,8-trimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Synonyms:AC1L9C0E; 8-(3,3-Dimethylallyl)spatheliachromene [PubChem Synonyms]
Exact Mass:
326.1518 (neutral)    Calculate m/z:
Formula:C20H22O4
InChIKey:NVMMHCGADVNCFH-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Benzopyrans [C0000123]
ClassyFire subclass:1-benzopyrans [C0003410]
ClassyFire direct parent:Pyranochromenes [C0003543]
SMILES:CC(C)=CCc1c2OC(C)=CC(=O)c2c(O)c2C=CC(C)(C)Oc21
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:441961
KEGG ID:C09002
EPA CompTox DB:DTXCID20282785
Plant Metabolite Hub(Pmhub):MS000020372

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 312.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 61.74 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 5.69  
Molar Refractivity: 96.38  
Fraction sp3 Carbons: 0.35  
sp3 Carbons: 7  

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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