Metabolomics Structure Database

 
MW REGNO: 72206
Common Name:Gymnemic acid I
Systematic Name:(3beta,4alpha,16beta,21beta,22alpha)-21-tigloxy-28-acetoxy-16,22,23-trihydroxyolean-12-en-3-yl-beta D-glucopyranosiduronic acid
RefMet Name:Gymnemic acid I
Synonyms: [PubChem Synonyms]
Exact Mass:
806.4453 (neutral)    Calculate m/z:
Formula:C43H66O14
InChIKey:VEFSVJGWJQPWFS-ZXKKMYOJSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C30 isoprenoids (triterpenes) [PR0106]
LIPID MAPS level4class:6010615
SMILES:CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O)C(O)=O)[C@](C)(CO)[C@H]5CC[C@]4(C)[C@@]3(C)C[C@@H](O)[C@]2(COC(C)=O)[C@H](O)[C@H]1OC(=O)/C(/C)=C/C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:118701656
LIPID MAPS ID:LMPR0106150031
CHEBI ID:5577
KEGG ID:C08947
EPA CompTox DB:DTXCID801076775
Plant Metabolite Hub(Pmhub):MS000021309

Calculated physicochemical properties (?):

Heavy Atoms: 57  
Rings: 6  
Aromatic Rings: 0  
Rotatable Bonds: 10  
van der Waals Molecular volume: 788.16 Å3 molecule-1  
Toplogical Polar Sufrace Area: 231.81 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 14  
logP: 6.18  
Molar Refractivity: 209.34  
Fraction sp3 Carbons: 0.84  
sp3 Carbons: 36  

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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