9(S)-Hpode

Base Information

• Chemical Name: 9(S)-Hpode
• CAS No.: 29774-12-7
• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.45
• UNII: 5BG4GR6GTM
• DSSTox Substance ID: DTXSID401234064
• Nikkaji Number: J293.200H
• Wikidata: Q27116110
• Metabolomics Workbench ID: 2054
• ChEMBL ID: CHEMBL1594141
• Mol file: 29774-12-7.mol

Synonyms:9-HPODE;9-hydroperoxy-11,12-octadecadienoic acid;9-hydroperoxy-11,12-octadecadienoic acid, (E,Z)-isomer;9-hydroperoxy-11,12-octadecadienoic acid, (Z,E)-isomer

Chemical Property of 9(S)-Hpode

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 447.677°C at 760 mmHg
• Flash Point: 150.082°C
• PSA: 66.76000
• Density: 1.002g/cm³
• LogP: 5.35260
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 312.23005950
• Heavy Atom Count: 22
• Complexity: 310

Purity/Quality:

98% ^*data from raw suppliers

9(S)-HpODE ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC=CC=CC(CCCCCCCC(=O)O)OO
• Isomeric SMILES: CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO

Technology Process of 9(S)-Hpode

There total 13 articles about 9(S)-Hpode which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

linoleic acid (60-33-3,116745-32-5,26085-09-6,64080-88-2,7049-66-3,949900-18-9,60476-23-5,6144-28-1,67922-65-0,89718-18-3) → C18H32O4 (122046-44-0) + 9(S)-hydroperoxyoctadeca-10Z,12E-dienoic acid (5502-91-0,7324-20-1,26911-36-4,28396-96-5,39692-45-0,63121-49-3,65941-74-4,67597-24-4,90760-93-3,100018-30-2,104759-96-8,122046-44-0,123410-63-9,29774-12-7)

Guidance literature:

ΔNt-NspLOX; Enzyme kinetics;

DOI:10.1016/j.phytochem.2008.03.002

Reference yield:

[11(S)-2H]linoleic acid (155276-01-0) → (9Z,11E,13S)-13-hydroperoxy-9,11-octadecadienoic acid (33964-75-9,18320-18-8) + 9(S)-hydroperoxyoctadeca-10Z,12E-dienoic acid (5502-91-0,7324-20-1,26911-36-4,28396-96-5,39692-45-0,63121-49-3,65941-74-4,67597-24-4,90760-93-3,100018-30-2,104759-96-8,122046-44-0,123410-63-9,29774-12-7)

Guidance literature:

With soybean lipoxygenase-1; In aq. buffer; at 20 ℃; pH=7.5 - 9; Enzymatic reaction;

DOI:10.1016/j.abb.2019.108082

Reference yield:

linoleic acid (60-33-3,116745-32-5,26085-09-6,64080-88-2,7049-66-3,949900-18-9,60476-23-5,6144-28-1,67922-65-0,89718-18-3) → (9Z,11E,13S)-13-hydroperoxy-9,11-octadecadienoic acid (33964-75-9,18320-18-8) + 9(S)-hydroperoxyoctadeca-10Z,12E-dienoic acid (5502-91-0,7324-20-1,26911-36-4,28396-96-5,39692-45-0,63121-49-3,65941-74-4,67597-24-4,90760-93-3,100018-30-2,104759-96-8,122046-44-0,123410-63-9,29774-12-7)

Guidance literature:

ΔNt-NspLOX A162G mutant; Enzyme kinetics;

DOI:10.1016/j.phytochem.2008.03.002

upstream raw materials:

linoleic acid

1,2-Dilinoleoyl-sn-glycerol-3-phosphorylcholine

[11(S)-²H]linoleic acid

sodium linoleate

Downstream raw materials:

(E)-2-Nonenal

8-[3-((Z)-1-Hydroxy-oct-2-enyl)-oxiranyl]-octanoic acid methyl ester

9-hydroxynonanoic acid

(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid

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