Metabolite EPA

Name

EPA

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 302.451
Monoisotopic: 302.224580204

Chemical Formula

C₂₀H₃₀O₂

InChI Key

JAZBEHYOTPTENJ-JLNKQSITSA-N

InChI

InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

IUPAC Name

(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

Reactions

Icosapent ethyl

EPA

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (1 TMS)	GC-MS	splash10-004l-9700000000-09ea61ed836b88205028
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-5490000000-ee15446245c5d0190ca2
GC-MS Spectrum - GC-MS	GC-MS	splash10-004l-9700000000-09ea61ed836b88205028
Mass Spectrum (Electron Ionization)	MS	splash10-05ox-9400000000-567226e93d65502352cd
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0udi-0029000000-02c67e3601df249d2476
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-2972000000-a408e896590a67926bf8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-8743d26da76bbb305c8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3940000000-317bf111d062c6bd721b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0559000000-2e5d1d23f189a3499ee7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-9600000000-4f3127816a05073640a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-055o-1690000000-5f75d3114f5fc8973fcc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-2972000000-a408e896590a67926bf8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-8743d26da76bbb305c8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0559000000-2e5d1d23f189a3499ee7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3940000000-317bf111d062c6bd721b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-055o-1690000000-5f75d3114f5fc8973fcc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-9600000000-4f3127816a05073640a0
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.8799164	predicted	DarkChem Lite v0.1.0
[M-H]-	181.5076221	predicted	DarkChem Standard v0.1.0
[M-H]-	224.0545164	predicted	DarkChem Lite v0.1.0
[M-H]-	224.3455164	predicted	DarkChem Lite v0.1.0
[M-H]-	185.311	predicted	DeepCCS 1.0 (2019)
[M-H]-	223.8799164	predicted	DarkChem Lite v0.1.0
[M-H]-	181.5076221	predicted	DarkChem Standard v0.1.0
[M-H]-	224.0545164	predicted	DarkChem Lite v0.1.0
[M-H]-	224.3455164	predicted	DarkChem Lite v0.1.0
[M-H]-	185.311	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.66899	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.66899	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.76216	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.76216	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001999
KEGG Compound: C06428
ChemSpider: 393682
BindingDB: 50242349
ChEBI: 28364
ChEMBL: CHEMBL460026
ZINC: ZINC000004474603
PharmGKB: PA164746077
PDBe Ligand: EPA
Wikipedia: United_States_Environmental_Protection_Agency

Predicted Properties

Property	Value	Source
Water Solubility	0.000289 mg/mL	ALOGPS
logP	6.53	ALOGPS
logP	6.23	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.82	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	37.3 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	101.07 m³·mol^-1	Chemaxon
Polarizability	35.93 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite EPA

Structure for EPA

Collision Cross Sections (CCS)