Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61335
Common Name:	(2R)-2-hydroxy-2-methylbutanenitrile
Systematic Name:	(2R)-2-hydroxy-2-methylbutanenitrile
RefMet Name:	2-Hydroxy-2-methylbutanenitrile
Synonyms:	(2R)-2-hydroxy-2-cyanobutane; (2R)-2-hydroxy-2-methylbutanenitrile; (2R)-2-hydroxy-2-methylbutyronitrile; (R)-butan-2-one cyanohydrin [PubChem Synonyms]
Exact Mass:	99.0684 (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:	C5H9NO
InChIKey:	VMEHOTODTPXCKT-RXMQYKEDSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Alcohols and polyols
ClassyFire direct parent:	Tertiary alcohols
SMILES:	CC[C@](C)(C#N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12650900
CHEBI ID:	60908
HMDB ID:	HMDB0060309
KEGG ID:	C18796
MetaCyc ID:	CPD-12700
Plant Metabolite Hub(Pmhub):	MS000026739

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.