Metabolomics Structure Database

 
MW REGNO: 70314
Common Name:Rhipocephalin
Systematic Name:[(1E,3Z,6E,8E)-4-acetoxy-3-(acetoxymethylene)-7,11-dimethyl-dodeca-1,6,8,10-tetraenyl] acetate
RefMet Name:Rhipocephalin
Synonyms:AC1NQYLA; C09714 [PubChem Synonyms]
Exact Mass:
376.1886 (neutral)    Calculate m/z:
Formula:C21H28O6
InChIKey:BQBCCTYBKVNOPS-ZRRPUCMRSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C15 isoprenoids
SMILES:CC(C)=C/C=C/C(/C)=C/CC(OC(C)=O)/C(=C\OC(C)=O)/C=C/OC(C)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5281528
CHEBI ID:8827
KEGG ID:C09714
EPA CompTox DB:DTXCID801070353
Marine Natural Products DB:CMNPD347
Plant Metabolite Hub(Pmhub):MS000020961

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 12  
van der Waals Molecular volume: 403.48 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.90 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 4.59  
Molar Refractivity: 103.77  
Fraction sp3 Carbons: 0.38  
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

  logo