DICL_CP_0337471 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0337471

PubChem CID

445580

Molecular Formula

C₂₂H₃₂O₂

Molecular Weight

328.496 g/mol

Synonyms/Alias

[Docosahexaenoic acid; Doconexent; Cervonic acid; 6217-54-5; cis-4;7;10;13;16;19-Docosahexaenoic acid; Docosahexaenoate; Doconexentum; Doconexento; Doxonexent; (4Z;7Z;10Z;13Z;16Z;19Z)-docosa-4;7;10;13...[Docosahexaenoic acid; Doconexent; Cervonic acid; 6217-54-5; cis-4;7;10;13;16;19-Docosahexaenoic acid; Docosahexaenoate; Doconexentum; Doconexento; Doxonexent; (4Z;7Z;10Z;13Z;16Z;19Z)-docosa-4;7;10;13;16;19-hexaenoic acid; all-cis-DHA; AquaGrow Advantage; Martek DHA HM; Ropufa 60; Monolife 50; all-Z-Docosahexaenoic acid; Doconexent [INN]; CCRIS 7670; UNII-ZAD9OKH9JC; ZAD9OKH9JC; all-cis-4;7;10;13;16;19-Docosahexaenoic acid; (4Z;7Z;10Z;13Z;16Z;19Z)-Docosahexaenoic acid; Algal DHA; Docosaheaenoic-acid; Docosahexaenoic acid (all-Z); all-cis-docosa-4;7;10;13;16;19-hexaenoic acid; DTXSID5040465; (all-Z)-4;7;10;13;16;19-Docosahexaenoic acid; CHEBI:28125; DOCOSAHEXANOIC ACID; Doconexentum [INN-Latin]; Doconexento [INN-Spanish]; FA 22:6; DOCOSA-4;7;10;13;16;19-HEXAENOIC ACID; (4Z;7Z;10Z;13Z;16Z;19Z)-4;7;10;13;16;19-Docosahexaenoic acid; 4;7;10;13;16;19-Docosahexaenoic acid; (all-Z)-; C22:6 (n-3); CHEMBL367149; 22:6 n-3; docosahexaenoic acid(DHA); Retriacyl (proposed trade name); delta4;7;10;13;16;19-Docosahexaenoic acid; 4-cis;7-cis;10-cis;13-cis;16-cis;19-cis-Docosahexaenoic acid; 4Z;7Z;10Z;13Z;16Z;19Z-docosahexaenoic acid; Docosahexaenoic acid (c22:6 n3); OMEGA-3 MARINE TRIGLYCERIDES; MFCD00065722; efalex; NCGC00161345-04; DOCOSAHEXAENOIC ACID (22:6 n-3); 22:6(n-3); Doconexentum (INN-Latin); cis-4;7;10;13;16;19-Docosahexanoic acid; Doconexento (INN-Spanish); A320050000; C22:6n-3;6;9;12;15;18; Marinol D 50TG; 4;7;10;13;16;19-Docosahexaenoic acid; (4Z;7Z;10Z;13Z;16Z;19Z)-; SR-05000002130; Cervonate; 1fdq; Docohexanenoic Acid; Complete Natal DHA; Docosahexanenoic acid; all-Z-Docosahexaenoate; WesNatal DHA Complete; Spectrum5_002062; OBTREX DHA Combo Pack; Obstetrix DHA Combo Pack; Docosahexaenoic acid (6CI); SCHEMBL19577; BSPBio_001298; MLS004773950; BML3-B02; GTPL1051; DTXCID3020465; BCBcMAP01_000145; CHEBI:36005; DOCOSAHEXAENOIC ACID [MI]; DTXSID401018161; HMS1361A20; HMS1791A20; HMS1989A20; HMS3402A20; HMS3649J15; HXA; HY-B2167; DOCOSAHEXAENOIC ACID [VANDF]; Tox21_111992; BDBM50210259; DOCOSAHEXAENOIC ACID [MART.]; LMFA01030185; DOCOSAHEXAENOIC ACID [USP-RS]; DOCOSAHEXAENOIC ACID [WHO-DD]; AKOS015962159; AC-1010; CCG-207958; CCG-208135; CS-6261; DB03756; KL-0761; IDI1_033768; 4;7;10;13;16;19-Docosahexaenoate; NCGC00161345-01; NCGC00161345-02; NCGC00161345-03; NCGC00161345-05; NCGC00161345-07; all cis- Docosahexaenoic acid (cis-DHA); BP-29833; SMR001881493; CAS-6217-54-5; cis-4;7;10;13;16;19-Docosahexanoate; D2226; S6454; C06429; H10987; AB01563379_01; DOCOSAHEXAENOIC ACID (DHA) (C22:6 N3); Select-OB Plus DHAPrenatal Supplement Plus DHA; Vitafol-OB Plus DHAPrenatal Supplement Plus DHA; Q423345; DHA-[21;21;22;22;22-d5]; SR-05000002130-1; SR-05000002130-4; BRD-K39965020-001-02-6; 4;7;10;13;16;19-Docosahexaenoic acid; (all cis)-; cis-4;7;10;13;16;19-Docosahexaenoic acid; >=98%; FA(22:6(4Z;7Z;10Z;13Z;16Z;19Z)); z;z;z;z;z;z-docosa-4;7;10;13;16;19-hexaenoic acid; 800E8E72-BBF4-46F7-A60B-B8F2B54669C7; C22H32O2 (cis-4;7;10;13;16;19-docosahexaenoic acid); 4;7;10;13;16;19-Docosahexaenoic acid; (all-Z)- (8CI); cis-4;7;10;13;16;19-Docosahexaenoic acid; analytical standard; Docosa-4Z;7Z;10Z;13Z;16Z;19Z-hexaenoic Acid (22:6; n-3); (4Z;7Z;10Z;13Z;16Z; 19Z)-docosa-4;7;10;13;16;19-hexaenoic acid; (4Z;7Z;10Z;13Z;16Z;19Z)-docosa-4; 7;10;13;16;19-hexaenoic acid; (4Z;7Z;10Z;13Z;16Z;19Z)-docosa-4;7;10;13;16;19- hexaenoic acid; 4;7;10;13;16;19-Docosahexaenoic acid; (4Z;7Z;10Z;13Z;16Z;19Z)- (9CI); 1024594-51-1; cis-4;7;10;13;16;19-Docosahexaenoic acid; 500 mug/mL in ethanol; certified reference material]

InChI Key

MBMBGCFOFBJSGT-KUBAVDMBSA-N

InChI

InChI=1S/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/h3-4,6-7,9-10,12-1...

IUPAC Name

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

CAS Number

6217-54-5

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

56 55 0 0 0 0 0 0 0 0999 V2000
7.9300 1.5463 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0758 1.8059 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 0.512...

Download SDF File (4712 bytes)

Experimental Data

Activity Data

Target Ion Channel

Piezo1

Uniprot Accession Number

Q92508

Function

Inactive

Species

Homo sapiens (Human)

IC₅₀

N/A (Not available)

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

No effect

Experimental Conditions

pH 7.3

Holding Potential

Not specified

Temperature

Room Temperature

Test Method

Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay (Calcium imaging)

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1038/s41467-019-09055-7

URL

N/A (Not available)

PMID

30867417

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

6.5489

Complexity

105.0858

TPSA (Å²)

37.3

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties