Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50587
Common Name:	(S)-4-hydroxymandelonitrile
Systematic Name:	(2S)-hydroxy(4-hydroxyphenyl)acetonitrile
RefMet Name:	4-Hydroxymandelonitrile
Synonyms:	(S)-4-hydroxymandelonitrile [PubChem Synonyms]
Exact Mass:	149.0477 (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:	C8H7NO2
InChIKey:	HOOOPXDSCKBLFG-MRVPVSSYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1[C@@H](C#N)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440104
CHEBI ID:	16660
HMDB ID:	HMDB0060318
KEGG ID:	C03742
MetaCyc ID:	CPD-648
Plant Metabolite Hub(Pmhub):	MS000008016

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