Metabolite 19,20-epoxydocosapentaenoic acid

Name

19,20-epoxydocosapentaenoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 344.4877
Monoisotopic: 344.23514489

Chemical Formula

C₂₂H₃₂O₃

InChI Key

OSXOPUBJJDUAOJ-MBYQGORISA-N

InChI

InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-

IUPAC Name

(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid

SMILES

CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

Reactions

Doconexent

19,20-epoxydocosapentaenoic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00du-5491000000-06e9feded58033b38afb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2039000000-307118af71caf0857fa6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-d5a6845b67b17cdc8e67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-4195000000-bb0f5f225acdeacbe5fa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f9f-1039000000-f3253e593c20af23cd11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004u-5394000000-cf9e4ddcb78ff0f6391d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0016-9531000000-015fee4c9403806d4f64

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	240.9964187	predicted	DarkChem Lite v0.1.0
[M-H]-	194.21306	predicted	DeepCCS 1.0 (2019)
[M+H]+	242.8677187	predicted	DarkChem Lite v0.1.0
[M+H]+	196.7628	predicted	DeepCCS 1.0 (2019)
[M+Na]+	241.9611187	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.92747	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013620
KEGG Compound: C06429
ChemSpider: 9806310
BindingDB: 50210259
ChEBI: 72653
ChEMBL: CHEMBL367149

Predicted Properties

Property	Value	Source
Water Solubility	0.000244 mg/mL	ALOGPS
logP	6.17	ALOGPS
logP	5.81	Chemaxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.89	Chemaxon
pKa (Strongest Basic)	-4.2	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	49.83 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	109.79 m³·mol^-1	Chemaxon
Polarizability	40.02 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 19,20-epoxydocosapentaenoic acid

Structure for 19,20-epoxydocosapentaenoic acid

Collision Cross Sections (CCS)