Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154042
Common Name:	Phenolsulfonphthalein
Systematic Name:	3,3-bis(4-hydroxyphenyl)-3H-2,1??-benzoxathiole-1,1-dione
RefMet Name:	Phenolsulfonphthalein
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.0562 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H14O5S
InChIKey:	BELBBZDIHDAJOR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Benzofuranones [C0001578]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(c1ccc(cc1)O)(c1ccc(cc1)O)OS2(=O)=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4766
CHEBI ID:	31991
Drugbank ID:	DB13212
CHEMBL ID:	CHEMBL258921
Plant Metabolite Hub(Pmhub):	MS000023133

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