Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67818
Common Name:	Phenolphthalin
Systematic Name:	2-[bis(4-hydroxyphenyl)methyl]benzoic acid
RefMet Name:	Phenolphthalin
Synonyms:	2-[Bis(4-hydroxyphenyl)methyl]benzoic acid; Benzoic acid, 2-(bis(4-hydroxyphenyl)methyl)-; EINECS 201-384-4; 2-[Bis(4-hydroxyphenyl)-methyl]benzoic acid [PubChem Synonyms]
Exact Mass:	320.1049 (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:	C20H16O4
InChIKey:	FFFPYJTVNSSLBQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Triphenyl compounds [C0004524]
ClassyFire subclass:	Triphenyl compounds [C0004524]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)C(c1ccc(cc1)O)c1ccc(cc1)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66494
KEGG ID:	C14223
EPA CompTox DB:	DTXCID502439
Plant Metabolite Hub(Pmhub):	MS000002271

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