Metabolomics Structure Database

 
MW REGNO: 71459
Common Name:Fluorescein
Systematic Name:2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid
RefMet Name:Fluorescein
Synonyms: [PubChem Synonyms]
Exact Mass:
332.0685 (neutral)    Calculate m/z:
Formula:C20H12O5
InChIKey:YKGGGCXBWXHKIZ-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Benzopyrans [C0000123]
ClassyFire subclass:1-benzopyrans [C0003410]
ClassyFire direct parent:Xanthenes [C0000200]
Massbank MS spectra:View MS spectra
SMILES:c1ccc(c(c1)c1c2ccc(cc2oc2cc(=O)ccc12)O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:3383
CHEBI ID:172923
HMDB ID:HMDB0244936
EPA CompTox DB:DTXCID8018887
Plant Metabolite Hub(Pmhub):MS000240161

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 4  
Aromatic Rings: 4  
Rotatable Bonds: 2  
van der Waals Molecular volume: 276.43 Å3 molecule-1  
Toplogical Polar Sufrace Area: 87.74 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 5  
logP: 4.92  
Molar Refractivity: 94.16  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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