Metabolomics Structure Database

 
MW REGNO: 35248
Common Name:Brassinolide
Systematic Name:2alpha,3alpha,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone
RefMet Name:Brassinolide
Synonyms: [PubChem Synonyms]
Exact Mass:
480.3451 (neutral)    Calculate m/z:
Formula:C28H48O6
InChIKey:IXVMHGVQKLDRKH-KNBKMWSGSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Brassinolides and derivatives [ST0114]
SMILES:CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:115196
LIPID MAPS ID:LMST01140001
CHEBI ID:28277
HMDB ID:HMDB0034081
KEGG ID:C11049
EPA CompTox DB:DTXCID90209606

Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 493.62 Å3 molecule-1  
Toplogical Polar Sufrace Area: 109.29 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 6  
logP: 4.82  
Molar Refractivity: 132.06  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 27  

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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