Metabolomics Structure Database

 
MW REGNO: 68317
Common Name:ML 236C
Systematic Name:(4R,6R)-6-[2-[(1S,2S,8aR)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
RefMet Name:ML 236C
Synonyms:ML-236C; BRN 1588586 [PubChem Synonyms]
Exact Mass:
290.1882 (neutral)    Calculate m/z:
Formula:C18H26O3
InChIKey:NXIASLUNMKAUTN-YEUOJHGWSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactones [C0000050]
ClassyFire subclass:Delta valerolactones [C0001244]
ClassyFire direct parent:Delta valerolactones [C0001244]
SMILES:C[C@H]1C=CC2=CCCCC2[C@H]1CC[C@@H]1C[C@H](CC(=O)O1)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:118701120
CHEBI ID:34828
KEGG ID:C14043
EPA CompTox DB:DTXCID50221420

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 301.33 Å3 molecule-1  
Toplogical Polar Sufrace Area: 48.60 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 3.95  
Molar Refractivity: 82.60  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 13  

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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