Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1331
Common Name:	2-hydroxy-eicosanoic acid
Systematic Name:	2-hydroxy-eicosanoic acid
RefMet Name:	2-Hydroxyeicosanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.2977 (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:	C20H40O3
InChIKey:	CPLYLXYEVLGWFJ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
SMILES:	CCCCCCCCCCCCCCCCCCC(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:	5225199
LIPID MAPS ID:	LMFA01050073
CHEBI ID:	76992
HMDB ID:	HMDB0061659
Plant Metabolite Hub(Pmhub):	MS000203262

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	378.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	6.37
Molar Refractivity:	98.32
Fraction sp3 Carbons:	0.95
sp3 Carbons:	19

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