Metabolomics Structure Database

 
MW REGNO: 49975
Common Name:Asiatic acid
Systematic Name:(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
RefMet Name:Asiatic acid
Synonyms:Asiatic acid [PubChem Synonyms]
Exact Mass:
488.3502 (neutral)    Calculate m/z:
Formula:C30H48O5
InChIKey:JXSVIVRDWWRQRT-UYDOISQJSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C30 isoprenoids
Massbank MS spectra:View MS spectra
SMILES:C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]43C)[C@@H]2[C@H]1C)C(O)=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 35  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 504.43 Å3 molecule-1  
Toplogical Polar Sufrace Area: 97.99 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 5.89  
Molar Refractivity: 136.93  
Fraction sp3 Carbons: 0.90  
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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