Metabolomics Structure Database

 
MW REGNO: 34416
Common Name:Cucurbitacin J
Systematic Name:(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
RefMet Name:Cucurbitacin J
Synonyms: [PubChem Synonyms]
Exact Mass:
532.3036 (neutral)    Calculate m/z:
Formula:C30H44O8
InChIKey:FBGLZDYMEULGSX-IDZQOQCMSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Cholesterol and derivatives [ST0101]
SMILES:CC1(C)C2=CC[C@H]3[C@]4(C)C[C@H]([C@@H]([C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2C=C(C1=O)O)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:441819
LIPID MAPS ID:LMST01010111
KEGG ID:C08801
Plant Metabolite Hub(Pmhub):MS000020205

Calculated physicochemical properties (?):

Heavy Atoms: 38  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 535.24 Å3 molecule-1  
Toplogical Polar Sufrace Area: 152.36 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 8  
logP: 3.96  
Molar Refractivity: 141.84  
Fraction sp3 Carbons: 0.77  
sp3 Carbons: 23  

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