Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2147
Common Name:	16-HpOTrE
Systematic Name:	16-hydroperoxy-9Z,12,14E-octadecatrienoic acid
RefMet Name:	16-HpOTrE
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.2144 (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:	C18H30O4
InChIKey:	RKSYUYCKHRVFNL-HSZHZUSHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
SMILES:	CCC(/C=C/C=C/C/C=CCCCCCCCC(=O)O)OO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282867
LIPID MAPS ID:	LMFA02000111
CHEBI ID:	165789

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	344.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.76 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.59
Molar Refractivity:	90.16
Fraction sp3 Carbons:	0.61
sp3 Carbons:	11

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