4,7,10,13,16,19-Docosahexaenoicacid, (4Z,7Z,10Z,13Z,16Z,19Z)-(CAS No. 6217-54-5)

4,7,10,13,16,19-Docosahexaenoicacid, (4Z,7Z,10Z,13Z,16Z,19Z)- C22H32O2 (cas 6217-54-5) Molecular Structure

6217-54-5 Structure

Identification and Related Records

【Name】
4,7,10,13,16,19-Docosahexaenoicacid, (4Z,7Z,10Z,13Z,16Z,19Z)-
【CAS Registry number】
6217-54-5
【Synonyms】
4,7,10,13,16,19-Docosahexaenoicacid, (all-Z)- (8CI)
Docosahexaenoic acid (6CI)
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoicacid
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid
(all-Z)-4,7,10,13,16,19-Docosahexaenoic acid
4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
DHA
Doconexent
Marinol D 50TG
Martek DHA HM
Martek DHAPowder KS 35
Martek DHA Powder KSF 58
Ropufa 60
all-Z-Docosahexaenoic acid
all-cis-4,7,10,13,16,19-Docosahexaenoic acid
【Molecular Formula】
C22H32O2 (Products with the same molecular formula)
【Molecular Weight】
328.49
【Inchi】
InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
【Canonical SMILES】
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
【Isomers smiles】
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
【MOL File】
6217-54-5.mol

Chemical and Physical Properties

【Appearance】
achromaticity clarity liquid
【Density】
0.943 g/cm3
【Melting Point】
-44°C
【Boiling Point】
446.7 °C at 760 mmHg
【Refractive Index】
1.521
【Flash Point】
62℃
【Stability】
Light and Air Sensitive
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:328.48828 [g/mol]
Molecular Formula:C22H32O2
XLogP3-AA:6.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:14
Exact Mass:328.24023
MonoIsotopic Mass:328.24023
Topological Polar Surface Area:37.3
Heavy Atom Count:24
Formal Charge:0
Complexity:462
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:6
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:14
Conformer Sampling RMSD:1.4
CID Conformer Count:212

Safety and Handling

【Safety Statements 】
S23;S24/25
【Safety】

Safety Statements: 23-24/25 
S23: Do not breathe vapour
S24/25: Avoid contact with skin and eyes
WGK Germany: 3
F: 8-10-23
F8: Photosensitive
F10: Keep under argon
F23: Sensitive to air

【Specification】

 Docosahexaenoic acid (CAS NO.6217-54-5) is also called as Doconexent [INN] ; (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ; 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- ; 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid ; AquaGrow Advantage ; Cervonic acid ; DHA ; Doconexent ; Doconexento ; Doconexento [INN-Spanish] ; Doconexentum ; Doconexentum [INN-Latin] ; Docosahexaenoic acid (all-Z) ; Doxonexent ; all-Z-Docosahexaenoic acid ; all-cis-4,7,10,13,16,19-Docosahexaenoic acid ; cis-4,7,10,13,16,19-Docosahexaenoic acid ; delta4,7,10,13,16,19-Docosahexaenoic acid ; (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid ; 4,7,10,13,16,19-Docosahexaenoic acid, 4Z,7Z,10Z,13Z,16Z,19Z)- .

Use and Manufacturing

【Usage】
Omega-3 fatty acid found in marine fish oils and in many phospholipids. Major structural component of excitable membranes of the retina and brain; synthesized in the liver from a-linolenic acid. Nutritional supplement.

Biomedical Effects and Toxicity

【Biological Activity】
Endogenous omega-3 fatty acid. Acts as a selective retinoid X receptor (RXR) agonist that displays no activity at RAR, thyroid hormone receptor or the vitamin D receptor (VDR). Activates all three RXR isoforms. Also shown to inhibit A β 1-42 fibrillation and toxicity in vitro .
【Therapeutic Uses】
Omega-3 fatty acid found in marine fish oils and in many phospholipids. Major structural component of excitable membranes of the retina and brain; synthesized in the liver from a-linolenic acid. Nutritional supplement.
【Biomedical Effects and Toxicity】
Endogenous omega-3 fatty acid. Acts as a selective retinoid X receptor (RXR) agonist that displays no activity at RAR, thyroid hormone receptor or the vitamin D receptor (VDR). Activates all three RXR isoforms. Also shown to inhibit A β 1-42 fibrillation and toxicity in vitro .

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