13Z,16Z-docosadienoic acid
Basic information
- CAS
17735-98-7- Standard SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O- InChIKey
HVGRZDASOHMCSK-HZJYTTRNSA-N- Molecular formula
- C22H40O2
- Average molar mass
- 336.6 g/mol
- Monoisotopic mass
- 336.30283051
Overview
(13Z,16Z)-docosadienoic acid is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.
Names & identifiers
- Preferred name
- 13Z,16Z-docosadienoic acid
- IUPAC
- (13Z,16Z)-docosa-13,16-dienoic acid
- English name
- 13C,16c-Docosadienoic acid
- Molecular formula
- C22H40O2
- Molecular weight
- 336.55
Names & synonyms
13Z,16Z-docosadienoic acid(13Z,16Z)-Docosa-13,16-dienoic acid(13Z,16Z)-docosadienoic acidC22:2n-6,9CHEBI:75117RefChem:105749117735-98-713,16-Docosadienoic acid, (13Z,16Z)-(13Z,16Z)-13,16-Docosadienoic acid13C,16C-DOCOSADIENOIC ACIDcis-13,16-Docosadienoic acidcis-13,16-Docasadienoic acid
Show more names
C22:213-16 DOCOSADIENOICC22:2 13-16 DocosadienoicC22:2 13-16 Docosadienoic Acid13-CIS,16-CIS-DOCOSADIENOIC ACIDAll Cis 13-16 Docosadienoic AcidDELTA 13 CIS 16 CIS DOCOSADIENOIC ACID
CHEMBL4240217Docosadienoate (22:2n6)13(Z),16(Z)-Docosadienoic AcidLMFA01030405BT5EG9E9ZYSCHEMBL842117cis-13,16 docosadienoic acidMSK1769
Database identifiers
- CAS
17735-98-7- PubChem CID
- 5312554
- DTXSID
DTXSID201354088- ChEMBL
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 18
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 318
Experimental & physicochemical properties
Lipids
Lipids -> Unambiguous Lipids
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Collision Cross Section
189.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
184.31 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]
Physicochemical properties
- Boiling point
- 456.3 · 456.3±14.0 °C(Predicted)
- Density
- 0.9 · 0.900±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 mg/ml · ≤10mg/ml in ethanol;10mg/ml in DMSO;10mg/ml in dimethyl formamide
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- solution in ethanol.
- color
- Colorless to light yellow
- FDA UNII
- 5 EG9E9ZY · BT5EG9E9ZY
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
Pharmacology
Tissue LocationsPlacenta
Applications
Description13Z,16Z-Docosadienoic acid is a natural ω-6 polyunsaturated fatty acid (PUFA). It is an agonist of free fatty acid receptor 4 (FFAR4, also known as GPR120) and strongly inhibits the secretion of ghrelin by isolated mouse gastric cells. This 20:2 PUFA has been identified in mammals, fish, plants, and anaerobic fungi.
Uses13(Z),16(Z)-Docosadienoic Acid, is a natural polysaturated fatty acid found in mammals, fish, plants, and anaerobic fungi. It is also an agonist of free fatty acid receptor 4 (FFAR4, also known as GPR120) and strongly inhibits the secretion of ghrelin by isolated mouse gastric cells.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: (13Z,16Z)-docosadienoic acid is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.
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