20-Hydroxyeicosatetraenoic acid

HCID 5283157

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Grundinformationen

CAS: 79551-86-3
Standard-SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
InChIKey: NNDIXBJHNLFJJP-DTLRTWKJSA-N
Summenformel: C20H32O3
Durchschnittliche Molmasse: 320,5 g/mol
Monoisotopische Masse: 320,23514488

Namen und Bezeichner

Bevorzugter Name: 20-Hydroxyeicosatetraenoic acid
IUPAC: (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid
Englischer Name: 20-HETE
Summenformel: C20H32O3
Molmasse: 320.47

Namen und Synonyme

20-Hete79551-86-320-Hydroxyeicosatetraenoic acid20-Hydroxy arachidonic acid(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid20-Hydroxyicosatetraenoic acid20-hydroxy-5,8,11,14-eicosatetraenoic acid20-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acidDTXSID601009895CHEBI:34306RefChem:89565DTXCID801436327

Weitere Namen anzeigen

20-Hydroxyarachlidonic acid20-HETE - 0.01%, in ethanolomega-Hydroxyarachidonic acid20-HETE Lipid Maps MS Standard20-hydroxy-5(Z),8(Z),11(Z),14(Z)-ETA20-HETE, 20-Hydroxyarachidonic acid

20-Hydroxyarachidonic acid20-Hydroxyeicosatetraeonic acid20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid20-HETE (>80%)20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoate20-HydroxyicosatetraenoateSCHEMBL505713

Datenbank-Bezeichner

CAS: 79551-86-3
PubChem CID: 5283157
DTXSID: DTXSID601009895
ChEMBL: CHEMBL4085458
ChEBI: CHEBI:34306
Nikkaji: J455.066H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 15
Schwere Atome: 23
Formalladung: 0
Komplexität: 378

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Collision Cross Section184.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

Physikochemische Eigenschaften

Siedepunkt: 482 · 482.0±33.0 °C(Predicted)
Dichte: 0.985 · 0.985±0.06 g/cm3(Predicted)
Flammpunkt: 14 ℃ · 14℃
storage temp.: -20 °C · -20°C
Löslichkeit: 0.1 M · 0.1 M Na2CO3: 2 mg/ml; DMF: Miscible; DMSO: Miscible; Ethanol: Miscible; PBS pH 7.2: 0.8 mg/ml
pka: 4.75 · 4.75±0.10(Predicted)
Aggregatzustand: Powder
InChI: 1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-
InChIKey: NNDIXBJHNLFJJP-DTLRTWKJSA-N
SMILES: OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
ridadr: UN 1170 3/PG 2
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites20-HETE is a known human metabolite of arachidonic acid.

Cellular LocationsExtracellular；Membrane

Metabolite Pathways · 1 Eintrag

Acetaminophen Action Pathway；Acetylsalicylic Acid Action Pathway；Antipyrine Action Pathway；Antrafenine Action Pathway；Arachidonic Acid Metabolism；Bromfenac Action Pathway；Carprofen Action Pathway；Celecoxib Action Pathway；Diclofenac Action Pathway；Diflunisal Action Pathway；Total 41 pathways, visit the HMDB page for details