Metabolomics Structure Database

 
MW REGNO: 2013
Common Name:3-hydroxy-suberic acid
Systematic Name:3-hydroxy-octanedioic acid
RefMet Name:3-Hydroxysuberic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
190.0841 (neutral)    Calculate m/z:
Formula:C8H14O5
InChIKey:ARJZZFJXSNJKGR-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Dicarboxylic acids [FA0117]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(CCC(=O)O)CC(CC(=O)O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:22328017
LIPID MAPS ID:LMFA01170093
CHEBI ID:70766
HMDB ID:HMDB0000325
Chemspider ID:13498677
METLIN ID:5314
NP-MRD ID(NMR):NP0000506
Plant Metabolite Hub(Pmhub):MS000014916

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 185.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 0.75  
Molar Refractivity: 44.88  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 6  

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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