Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3039
Common Name:	(+/-)-4-HDoHE
Systematic Name:	(+/-)-4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
RefMet Name:	4-HDoHE
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	IFRKCNPQVIJFAQ-PQVBWYSWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
Massbank MS spectra:	View MS spectra
SMILES:	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14429109
LIPID MAPS ID:	LMFA04000024
CHEBI ID:	72624
HMDB ID:	HMDB0060049
Plant Metabolite Hub(Pmhub):	MS000008760

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	397.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	5.81
Molar Refractivity:	106.99
Fraction sp3 Carbons:	0.41
sp3 Carbons:	9

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