Metabolomics Structure Database

 
MW REGNO: 58201
Common Name:Wortmannin
Systematic Name:(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate
RefMet Name:Wortmannin
Synonyms:Wartmannin [PubChem Synonyms]
Exact Mass:
428.1471 (neutral)    Calculate m/z:
Formula:C23H24O8
InChIKey:QDLHCMPXEPAAMD-QAIWCSMKSA-N
LIPID MAPS Category:Sterol Lipids
LIPID MAPS mainclass:Sterols
LIPID MAPS subclass:Oxysterols
SMILES:CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)C2=C1[C@@]1(C)[C@@H](COC)OC(=O)c3coc(c13)C2=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:312145
CHEBI ID:52289
HMDB ID:HMDB0259902
KEGG ID:C15181
MetaCyc ID:CPD-11924
Natural Products Atlas ID:NP013422
EPA CompTox DB:DTXCID30209660
Plant Metabolite Hub(Pmhub):MS000000906

Calculated physicochemical properties (?):

Heavy Atoms: 31  
Rings: 5  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 385.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 111.18 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 8  
logP: 3.39  
Molar Refractivity: 106.02  
Fraction sp3 Carbons: 0.57  
sp3 Carbons: 13  

Human Pathway links:

REACTOME pathways containing this metabolite

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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