Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149255
Common Name:	Phenolphthalein
Systematic Name:	3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one
Synonyms:	3,3-Bis(4-hydroxyphenyl)phthalide; Fenolftalein; Fenolftaleina; Phenolphtaleine; Phenolphthalein; Phenolphthaleinum; Phthalimetten; Phthalin; Yellow phenolphthalein [PubChem Synonyms]
Exact Mass:	318.0892 (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:	C20H14O4
InChIKey:	KJFMBFZCATUALV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzofurans
ClassyFire subclass:	Benzofuranones
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)O)c1ccc(cc1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4764
HMDB ID:	HMDB0256412
Drugbank ID:	DB04824
EPA CompTox DB:	DTXCID901125
Plant Metabolite Hub(Pmhub):	MS000001317

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.