12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid - ≥93%(HPLC) , CAS No.54397-84-1

CAS: 54397-84-1 Cat. No.: S463302 Molecular Weight: 280.4 EC Number: 633-391-7 PubChem CID: 5283141

GRADE & PURITY ≥93%(HPLC)

Synonyms

12-hydroxyheptadecatrienoic acid | LMFA03050002 | 12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid | HY-113330 | 12-Hht | 5,8,10-Heptadecatrienoic acid, 12-hydroxy-, (5Z,8E,10E,12S)- | Hydroxyheptadecatrienoic acid | SCHEMBL1476568 | 12(S)-Hydroxy-(5Z,8E,10E)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

12-hydroxyheptadecatrienoic acid | LMFA03050002 | 12S-hydroxy-5Z, 8E, 10E-heptadecatrienoic acid | HY-113330 | 12-Hht | 5, 8, 10-Heptadecatrienoic acid, 12-hydroxy-, (5Z, 8E, 10E, 12S)- | Hydroxyheptadecatrienoic acid | SCHEMBL1476568 | 12(S)-Hydroxy-(5Z, 8E, 10E)

Specifications & Purity

≥93%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥93%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCCCC(C=CC=CCC=CCCCC(=O)O)O
• IUPAC Name: (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
• InChIKey: KUKJHGXXZWHSBG-WBGSEQOASA-N
• INCHI: 1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
• Isomeric SMILES: CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
• WGK Germany: 3
• PubChem CID: 5283141
• Molecular Weight: 280.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Hydroxy fatty acids Unsaturated fatty acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain fatty acid - Hydroxy fatty acid - Unsaturated fatty acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Hydroxy/hydroperoxyeicosatrienoic acids

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)

LTB4R2 Tchem Leukotriene B4 receptor 2 (0 Activities)

Discover Target: LTB4R2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)

Discover Target: LTB4R2

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.51 (Predicted)
• Boil Point(°C): 78° C
• Molecular Weight: 280.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 280.204 Da
• Monoisotopic Mass: 280.204 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1