UCSF

ZINC04474564

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 24 Yes

Popular Name: Docosahexaenoic Acid Docosahexaenoic Acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6217-54-5 , 81926-93-4

Other Names:

"cis-4,7,10,13,16,19-Docosahexaenoic acid, 97%"

(4Z,7Z,10Z,13Z,16Z,19Z)-DHA(1-); (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate; C22:6(omega-3) (1-)

(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate

(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; 4,7,10,13,16,19-Docosahexaenoic acid; C06429; Docosahexaenoic acid

22:6(n-3); 22:6-4, 7,10,13,16,19; DHA; Doconexent; all-cis-4,7,10,13,16,19-docosahexaenoic acid; all-cis-DHA; cervonic acid; docosa-4,7,10,13,16,19-hexaenoic acid

4,7,10,13,16,19-Docosahexaenoate; 4,7,10,13,16,19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent; cis-4,7,10,13,

4,7,10,13,16,19-Docosahexaenoate;4,7,10,13,16,19-Docosahexaenoic acid;All-Z-Docosahexaenoate;All-Z-Docosahexaenoic acid;Cervonate;Cervonic acid;cis-4,7,10,13,16,19-Docosahexanoate;cis-4,7,10,13,16,19-Docosahexanoic acid;Doconexent;Doconexento;Doconexentum

4,7,10,13,16,19-Docosahexaenoate;4,7,10,13,16,19-Docosahexaenoic acid;All-Z-Docosahexaenoate;All-Z-Docosahexaenoic acid;Cervonate;Cervonic acid;Doconexent;Doconexento;Doconexentum;Docosahexaenoate;Docosahexaenoic acid;Doxonexent;cis-4,7,10,13,16,19-Docosa

4c,7c,10c,13c,16c,19c-Docosahexaenoic Acid [6217-54-5]

4c,7c,10c,13c,16c,19c-DOCOSAHEXAENOIC ACID; [6217-54-5]

4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid

all-cis-docosa-4,7,10,13,16,19-hexaenoic acid

BRD-K39965020-001-02-6

Cervonic acid; Docosahexaenoic acid; C22:6n-3,6,9,12,15,18

CHEBI:43162; CHEBI:4673; CHEBI:23857

cis-4,7,10,13,16,19-Docosahexaenoic acid

Cis-4,7,10,13,16,19-docosahexaenoic acid sodium salt

DHA

DNC013629

DOCONEXENT

Doconexent (INN); Omega-3 Marine Triglycerides (BAN)

docosahexaenoic acid(DHA)

MFCD00065722

MFCD00214276

Omega-3-Carboxylic Acids (FDA

Omega-3-Carboxylic Acids (USAN)

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.68 15.87 -44.3 0 2 -1 40 327.488 14 ↓

Vendor Notes

Note Type Comments Provided By
M.P 44°C Indofine
UniProt Database Links ACP_VIBMA; APT_HUMAN; CP2U1_BOVIN; CP2U1_HUMAN; CP2U1_MOUSE; CP2U1_RAT; CP4F8_HUMAN; DAK1_SCHPO; DAK1_YEAST; DAK2_SCHPO; DAK2_YEAST; DAK_PICAN; DAK_PICPA; DECR2_HUMAN; DECR2_MOUSE; DECR2_PONAB; DECR2_RAT; DHAK_CITFR; DHAK_DICDI; DHAR1_ARATH; DHAR2_ARATH ChEBI
Therapy Bioactive lipids: Polyunsaturated fatty acid SMDC Pharmakon
Patent Database Links GB2216421 ChEBI
Reactome Database Links REACT_120988; REACT_121071; REACT_21408 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 9800 0.29 Binding ≤ 10μM
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 13 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 9800 0.29 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 13 0.46 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
alpha-linolenic acid (ALA) metabolism
Free fatty acid receptors
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)

Analogs ( Draw Identity 99% 90% 80% 70% )