15S-HpEDE
Basic information
- CAS
145375-41-3- Standard SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO- InChIKey
KEXNVBSLXJLOPR-XMSPSUPSSA-N- Molecular formula
- C20H36O4
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.26135963
Overview
(15S)-hydroperoxy-(11Z,13E)-icosadienoic acid is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a long-chain fatty acid and a hydroperoxy polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
Names & identifiers
- Preferred name
- 15S-HpEDE
- IUPAC
- (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoic acid
- English name
- 15(S)-HPEDE
- Molecular formula
- C20H36O4
- Molecular weight
- 340.5
Names & synonyms
15S-HpEDE15S-hydroperoxy-11Z,13E-eicosadienoic acidRefChem:105754615(S)-HPEDE145375-41-3(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoic acidBML1-C07orb1692919CHEMBL1485769SCHEMBL16675718DTXSID50425007CHEBI:144843
Show more names
15(S)-HpEDE(solution in ethanol)15(S)-HYDROPEROXYEICOSA-11Z,13E-DIENOIC ACID11,13-Eicosadienoic acid, 15-hydroperoxy-, [S-(E,Z)]- (9CI)
KEXNVBSLXJLOPR-XMSPSUPSSA-NLMFA01040030AKOS040755801NCGC00161252-01PD020934HY-166010T37401(15S)-hydroperoxy-(11Z,13E)-eicosadienoic acid
Database identifiers
- CAS
145375-41-3- PubChem CID
- 5282869
- DTXSID
DTXSID50425007- ChEMBL
CHEMBL1485769- ChEBI
CHEBI:144843
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroperoxy fatty acids [FA0104]
Physicochemical properties
- Boiling point
- 501.106 · 501.106±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.988 · 0.988±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 50 mg/ml; · DMF: 50 mg/ml; DMSO: 50 mg/ml; Ethanol: 50 mg/ml; PBS pH 7.2: 1 mg/ml
- form
- Clear to light-yellow liquid.
- pka
- 4.779 · 4.779±0.10(predicted)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02
Chemistry & industry
Applications
Uses15(S)-Hydroperoxy-11(Z),13(E)-eicosadienoic acid is an ester product.
Additional notes
DefinitionChEBI: (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a long-chain fatty acid and a hydroperoxy polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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