Basic information
- Standard SMILES
CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)O- InChIKey
QZCMHXPXGACWLJ-QWAPPMFBSA-N- Molecular formula
- C20H34O3
- Average molar mass
- 322.5 g/mol
- Monoisotopic mass
- 322.25079494
Overview
15-oxoEDE is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has a role as a metabolite. It is an enone and an OxoEDE. It is functionally related to a 15-HEDE. It is a conjugate acid of a 15-oxo-EDE(1-).
Names & identifiers
- Preferred name
- 15-oxo-11Z,13E-eicosadienoic acid
- IUPAC
- (11Z,13E)-15-oxoicosa-11,13-dienoic acid
Names & synonyms
15-oxo-11Z,13E-eicosadienoic acid(11Z,13E)-15-oxoicosa-11,13-dienoic acid15-OxoEDECHEBI:72844RefChem:105754215-KEDECHEMBL8886311,13-Eicosadienoicacid, 15-oxo-, (11Z,13E)-Q27140185LMFA0106007315-oxo-EDEorb2283666
Show more names
SCHEMBL29059637QZCMHXPXGACWLJ-QWAPPMFBSA-NDTXSID001370549Eicosanoids_15-oxoEDE_C20H34O315-Oxo-icosa-11,13-dienoic acidBDBM5002573315-keto-11Z,13E-eicosadienoic acidPD020957
Database identifiers
- PubChem CID
- 5283013
- DTXSID
DTXSID001370549- ChEMBL
CHEMBL88863- ChEBI
CHEBI:72844
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 356
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Collision Cross Section186.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…