Prostaglandin D2

HCID 448457CAS 41598-07-6

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Grundinformationen

Standard-SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Summenformel: C20H32O5
Durchschnittliche Molmasse: 352,5 g/mol
Monoisotopische Masse: 352,22497412

Namen und Bezeichner

Bevorzugter Name: Prostaglandin D2
IUPAC: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

Namen und Synonyme

prostaglandin D2PGD241598-07-611-Dehydroprostaglandin F2-alphaBRN 217062311-Dehydroprostaglandin F2alphaRXY07S6CZ211-Dehydroprostaglandin F2 alphaDTXSID30897162(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate

Weitere Namen anzeigen

9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoic acidCHEBI:15555(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acidProsta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, (5Z,9-alpha,13E,15S)-D2, Prostaglandin11 Dehydroprostaglandin F2alpha11 Dehydroprostaglandin F2 alphaF2alpha, 11-Dehydroprostaglandin

Datenbank-Bezeichner

CAS: 41598-07-6
PubChem CID: 448457
DTXSID: DTXSID30897162
ChEMBL: CHEMBL1235252
ChEBI: CHEBI:15555
UNII: RXY07S6CZ2
EC Number: 636-995-9
Nikkaji: J16.416J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 94,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 12
Schwere Atome: 25
Formalladung: 0
Komplexität: 469

Experimentelle und physikochemische Eigenschaften

Melting Point56 - 57 °C

Physical DescriptionSolid

Collision Cross Section · 3 Einträge

196.63 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

192.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]；186.17 Å² [M-H2O-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

189.4 Å² [M-H]-；195.4 Å² [M+Na]+

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Repr. 1B (100%)

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsAdipose Tissue；Brain；Epidermis；Liver；Neuron；Platelet；Smooth Muscle；Spleen

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；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 43 pathways, visit the HMDB page for details