Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78506
Common Name:	4-Hydroxymandelic acid
Systematic Name:	2-hydroxy-2-(4-hydroxyphenyl)acetic acid
RefMet Name:	4-Hydroxymandelic acid
Synonyms:	p-Hydroxymandelic acid; DL-4-Hydroxymandelic acid [PubChem Synonyms]
Exact Mass:	168.0423 (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:	C8H8O4
InChIKey:	YHXHKYRQLYQUIH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids
ClassyFire direct parent:	NA
SMILES:	c1cc(ccc1C(C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	328
CHEBI ID:	16388
HMDB ID:	HMDB0000822
KEGG ID:	C11527
Plant Metabolite Hub(Pmhub):	MS000000212
PhytoHub ID:	PHUB001584

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.