Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1300
Common Name:	8-hydroxy caprylic acid
Systematic Name:	8-hydroxy-octanoic acid
RefMet Name:	8-Hydroxyoctanoic acid
Synonyms:	[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:	KDMSVYIHKLZKET-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
MoNA MS spectra:	View MS spectra
SMILES:	C(CCCC(=O)O)CCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	69820
LIPID MAPS ID:	LMFA01050023
CHEBI ID:	79162
HMDB ID:	HMDB0061914
Plant Metabolite Hub(Pmhub):	MS000009596

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