13(S)-Hydroperoxyoctadeca-9Z,11E-dienoic acid (13-HPODE) - ≥98%, ~2mg/ml in Ethanol , CAS No.33964-75-9

CAS: 33964-75-9 Cat. No.: H274925 Molecular Weight: 312.5

GRADE & PURITY ≥98%, ~2mg/ml in Ethanol

Synonyms

13(S)-Hydroperoxylinoleic acid | Q27098169 | 13S-hydroperoxy-9Z,11e-octadecadienoate | Linoleic acid, 13-hydroperoxy-, L- | LMFA02000034 | HMS3402C09 | SCHEMBL1506751 | 13-L-Hydroperoxylinoleic acid | 9,11-octadecadienoic acid, 13-hydroperoxy-, (9Z,11E,13

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

13(S)-Hydroperoxylinoleic acid | Q27098169 | 13S-hydroperoxy-9Z, 11e-octadecadienoate | Linoleic acid, 13-hydroperoxy-, L- | LMFA02000034 | HMS3402C09 | SCHEMBL1506751 | 13-L-Hydroperoxylinoleic acid | 9, 11-octadecadienoic acid, 13-hydroperoxy-, (9Z, 11E, 13

Specifications & Purity

≥98%, ~2mg/ml in Ethanol

Biochemical and Physiological Mechanisms

Lipid hydroperoxide. Various actions including suppression of platelet activations.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -80°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
• IUPAC Name: (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
• InChIKey: JDSRHVWSAMTSSN-IRQZEAMPSA-N
• INCHI: 1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
• Isomeric SMILES: CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
• Molecular Weight: 312.5
• Reaxy-Rn: 3058362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3058362&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• Alternative Parents: Long-chain fatty acids Hydroperoxy fatty acids Unsaturated fatty acids Allylic hydroperoxides Peroxols Monocarboxylic acids and derivatives Carboxylic acids Alkyl hydroperoxides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Octadecanoid - Long-chain fatty acid - Hydroperoxy fatty acid - Fatty acid - Unsaturated fatty acid - Allylic hydroperoxide - Hydroperoxide - Carboxylic acid derivative - Alkyl hydroperoxide - Carboxylic acid - Peroxol - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
• External Descriptors: Other Octadecanoids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Supplied in ethanol (50 µg/ml)
• Molecular Weight: 312.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 312.23 Da
• Monoisotopic Mass: 312.23 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1