Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1459
Common Name:	(R)-2-Hydroxycaprylic acid
Systematic Name:	2R-hydroxy-octanoic acid
RefMet Name:	2R-Hydroxycaprylic acid
Synonyms:	Octanoic acid, 2-hydroxy-, (R)-; Octanoic acid, 2-hydroxy-, D-; (R)-alpha-Hydroxycaprylic acid; (R)-2-Hydroxycaprylic acid; (R)-2-Hydroxyoctanoic acid; 2-Hydroxy-D-octanoic acid; D-2-Hydroxyoctanoic acid [PubChem Synonyms]
Exact Mass:	160.1099 (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:	C8H16O3
InChIKey:	JKRDADVRIYVCCY-SSDOTTSWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCC[C@H](C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312860
LIPID MAPS ID:	LMFA01050313
CHEBI ID:	173697
HMDB ID:	HMDB0002264
Chemspider ID:	4472285
METLIN ID:	6582
NP-MRD ID(NMR):	NP0002799

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.