AACOCF3 (Arachidonyl trifluoromethyl ketone) - Moligand™, ≥98%, 50mg/mL in Methyl Acetate , CAS No.149301-79-1

CAS: 149301-79-1 Cat. No.: A275499 Molecular Weight: 356.47

GRADE & PURITY Moligand™, ≥98%, 50mg/mL in Methyl Acetate

Synonyms

arachidonyl trifluoromethyl ketone | (6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one | SR-01000946553 | SR-01000946553-1 | CHEBI:2341 | NCGC00162420-01 | BDBM50059523 | J-008577 | AKOS024456613 | HB2354 | 1,1,1-Trifluoro-6Z,9Z,12Z,15Z-hen

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

arachidonyl trifluoromethyl ketone | (6Z, 9Z, 12Z, 15Z)-1, 1, 1-Trifluoro-6, 9, 12, 15-heneicosatetraen-2-one | SR-01000946553 | SR-01000946553-1 | CHEBI:2341 | NCGC00162420-01 | BDBM50059523 | J-008577 | AKOS024456613 | HB2354 | 1, 1, 1-Trifluoro-6Z, 9Z, 12Z, 15Z-hen

Specifications & Purity

Moligand™, ≥98%, 50mg/mL in Methyl Acetate

Biochemical and Physiological Mechanisms

Arachidonyl trifluoromethyl ketone (AACOCF3) plays a role in the inhibition of 12-hydroxyeicosatetraenoic acid (12-HETE) and thromboxane B2 produced by the platelets. Inhibits anandamide hydrolysis in vitro; inhibits phospholipase A2.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Note

Refer to SDS for further information. 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=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F
• IUPAC Name: (6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
• InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
• INCHI: 1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
• Isomeric SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
• Molecular Weight: 356.47
• Reaxy-Rn: 8572109
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8572109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
• External Descriptors: organofluorine compound - olefinic compound - ketone - fatty acid derivative

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)

PLA2G4B Tchem Cytosolic phospholipase A2 beta (1 Activities)

Discover Target: PLA2G4B

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

FAAH Tchem Fatty-acid amide hydrolase 1 (2 Activities)

Discover Target: FAAH

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

PLA2G4C Tchem Cytosolic phospholipase A2 gamma (1 Activities)

Discover Target: PLA2G4C

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

PLA2G4C Tchem Cytosolic phospholipase A2 gamma (9 Activities)

Discover Target: PLA2G4C

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

PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)

Discover Target: PLA2G4A

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

PLA2G4B Tchem Phospholipase A2 group 1VB (71 Activities)

Discover Target: PLA2G4B

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

Homo sapiens (32628 Activities)

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

HL-60 (67320 Activities)

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

THP-1 (11052 Activities)

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

Liver (3974 Activities)

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

Associated Targets(non-human)

PLA2G1B Phospholipase A2 group 1B (227 Activities)

Discover Target: PLA2G1B

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

Bos taurus (956 Activities)

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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 (5 mg/ml)
• Sensitivity: Air sensitive;Light sensitive;Moisture sensitive
• Molecular Weight: 356.500 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 356.233 Da
• Monoisotopic Mass: 356.233 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 443.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1