Prostaglandin D2

HCID 448457CAS 41598-07-6

基本情報

標準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
分子式: C20H32O5
平均分子量: 352.5 g/mol
単同位体質量: 352.22497412

名称と識別子

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

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.6
極性表面積: 94.8 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 12
重原子数: 25
形式電荷: 0
複雑度: 469

実験および物理化学的性質

Melting Point56 - 57 °C

Physical DescriptionSolid

Collision Cross Section · 3 件

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]+

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

化学と産業

薬理情報

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

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane

Metabolite Pathways · 1 件

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