Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63065
Common Name:	2,3-bis(4-hydroxyphenyl)propionitrile
Systematic Name:	2,3-bis(4-hydroxyphenyl)propanenitrile
RefMet Name:	2,3-bis(4-Hydroxyphenyl)propionitrile
Synonyms:	2,3-bis(4-hydroxyphenyl)-propionitrile; 2,3-bis(p-hydroxyphenyl)propionitrile [PubChem Synonyms]
Exact Mass:	239.0946 (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:	C15H13NO2
InChIKey:	GHZHWDWADLAOIQ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1cc(ccc1CC(C#N)c1ccc(cc1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	102614
CHEBI ID:	63949
HMDB ID:	HMDB0244616
Plant Metabolite Hub(Pmhub):	MS000236362

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