(5Z,13E,15S)-9α,15-ジヒドロキシ-11-オキソプロスタ-5,13-ジエン-1-酸
Prostaglandin D2
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
41598-07-6- 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
- 現地名
- (5Z,13E,15S)-9α,15-ジヒドロキシ-11-オキソプロスタ-5,13-ジエン-1-酸
- 英語名
- PROSTAGLANDIN D2
- 分子式
- C20H32O5
- 分子量
- 352.47
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
(5Z,13E,15S)-9α,15-ジヒドロキシ-11-オキソプロスタ-5,13-ジエン-1-酸(5Z,9α,13E,15S)-9,15-ジヒドロキシ-11-オキソプロスタ-5,13-ジエン-1-酸プロスタグランジンD2(5Z)-7-[(1R,2R,5S)-5-ヒドロキシ-2-[(1E,3S)-3-ヒドロキシオクタ-1-エン-1-イル]-3-オキソシクロペンチル]ヘプタ-5-エン酸PGDSProstaglandin D?PROSTAGLANDINS D22PROSTAGLANDIN D2PGD2 (Prostaglandin D2)RP23-47P18.11-006, 21kDa11-dehydroprostaglandinf2-alpha
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補完中
- XLogP
- 2.6
- 極性表面積
- 94.8 Ų
- 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
196.63 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
192.4 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]；186.17 Ų [M-H2O-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
189.4 Ų [M-H]-；195.4 Ų [M+Na]+
物理化学的性質
- 融点
- 68 °C · 68°C
- 沸点
- 406.07 °C · 406.07°C (rough estimate)
- 比旋光度
- 7.5 ° · +7.5°(D/21℃)(c=1,THF)
- 比重(密度)
- 1.0601 · 1.0601 (rough estimate)
- 屈折率
- 1.612 · 1.6120 (estimate)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- クロロホルム（微量）、エタノール（微量）、メタノール（微量）、THF（微量）
- 外見
- 白い固体
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
- 色
- ホワイトからライトオレンジ
- 由来生物
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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%)
安全データ
- F
- 10
- wgk
- 3
- rtecs
- UK7930000
- risk_code
- 60-22
- hazard_code
- T
- safety_code
- 53-22-26-36
- Hazard Classifications
- Acute Tox. 4 OralRepr. 1B
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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
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
応用分野
用途薬理・生理作用研究用。
説明Prostaglandin D2 (PGD2) is the major eicosanoid product of mast cells and is released in large quantities during allergic and asthmatic anaphylaxis. Mastocytosis patients produce excessive amounts of PGD2, which causes vasodilation, flushing, hypotension, and syncopal episodes. PGD2 is also produced in the brain via an alternative pathway involving a soluble, secreted PGD-synthase also known as β-trace. In the brain, PGD2 produces normal physiological sleep and lowering of body temperature. Further pharmacological actions include inhibition of platelet aggregation and relaxation of vascular smooth muscle. PGD2 inhibits human ovarian tumor cell proliferation with an IC50 of 6.8 μM.
使用Prostaglandin D2 is a fatty acid compound present in the human body. Elevated levels of localized Prostaglandin D2 has been linked to hair loss and growth inhibition. It has also been seen to contribute to the activity of allergic asthma.
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上流原料
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