Metabolite 14,15-EET

Name

14,15-EET

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 320.4663
Monoisotopic: 320.23514489

Chemical Formula

C₂₀H₃₂O₃

InChI Key

JBSCUHKPLGKXKH-ILYOTBPNSA-N

InChI

InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-

IUPAC Name

(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

Reactions

Arachidonic Acid

14,15-EET

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4j-7390000000-0a6ea9221818f7ca6b61
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-4269000000-6f48fa58de5fbf27a905
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-318049b07b4b3b3ec33a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kg9-2092000000-e1b62368aa152018e7c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0279000000-3bf72a5de19297121fed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-9120000000-94618323900e0852e3ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ikc-3793000000-ee730688f7db02458858

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.1092341	predicted	DarkChem Lite v0.1.0
[M-H]-	223.1600341	predicted	DarkChem Lite v0.1.0
[M-H]-	190.0555	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.5856341	predicted	DarkChem Lite v0.1.0
[M+H]+	225.4259341	predicted	DarkChem Lite v0.1.0
[M+H]+	192.4135	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.3857341	predicted	DarkChem Lite v0.1.0
[M+Na]+	223.3581341	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.50664	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004264
KEGG Compound: C14771
ChemSpider: 4446326
ChEBI: 34157
ChEMBL: CHEMBL269319

Predicted Properties

Property	Value	Source
Water Solubility	0.000319 mg/mL	ALOGPS
logP	6.23	ALOGPS
logP	5.65	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.82	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	98.36 m³·mol^-1	Chemaxon
Polarizability	38.48 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 14,15-EET

Structure for 14,15-EET

Collision Cross Sections (CCS)