Metabolomics Structure Database

 
MW REGNO: 38502
Common Name:11-Dehydro-thromboxane B2
Systematic Name:(5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
368.2199 (neutral)    Calculate m/z:
Formula:C20H32O6
InChIKey:KJYIVXDPWBUJBQ-SOGWKEBJSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Thromboxanes [FA0303]
SMILES:CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](CC(=O)O1)O)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:53477781
LIPID MAPS ID:LMFA03030014
CHEBI ID:28667
HMDB ID:HMDB0004242
KEGG ID:C05964
METLIN ID:7037
Plant Metabolite Hub(Pmhub):MS000018944

Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 12  
van der Waals Molecular volume: 384.38 Å3 molecule-1  
Toplogical Polar Sufrace Area: 106.13 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 6  
logP: 3.84  
Molar Refractivity: 100.06  
Fraction sp3 Carbons: 0.70  
sp3 Carbons: 14  

Human Pathway links:

HMDB and KEGG 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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