(5Z,9α,13E,15S)-9,11,15-トリヒドロキシトロンボキサ-5,13-ジエン-1-酸

Thromboxane B2

HCID 5283137

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 54397-85-2
標準SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XNRNNGPBEPRNAR-JQBLCGNGSA-N
分子式: C20H34O6
平均分子量: 370.5 g/mol
単同位体質量: 370.2355388

名称と識別子

優先名称: Thromboxane B2
IUPAC: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
現地名: (5Z,9α,13E,15S)-9,11,15-トリヒドロキシトロンボキサ-5,13-ジエン-1-酸
英語名: Thromboxane B2
分子式: C20H34O6
分子量: 370.48

名称と別名

thromboxane B254397-85-2TXB2DTXSID60903947(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acidV94M3R26ZVCHEBI:287289S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acidThromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,13E,15S)-B2, Thromboxane5-Heptenoic acid, 7-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-, (2R-(2alpha(1E,3S*),3beta(Z),4beta,6alpha))-

名称をさらに表示

(5Z,13E,15S)-9α,11,15-トリヒドロキシトロンボキサ-5,13-ジエン-1-酸トロンボキサンB2(5Z,9α,13E,15S)-9,11,15-トリヒドロキシトロンボキサ-5,13-ジエン-1-酸(5Z)-7-[(2R,3S,4S)-4,6-ジヒドロキシ-2-[(1E,3S)-3-ヒドロキシオクタ-1-エン-1-イル]オキサン-3-イル]ヘプタ-5-エン酸Thromboxane B2 EIATXB2 (Thromboxane B2)Thromboxane B2 (Standard)Thromboxane B2 MaxSpecStandardThromboxane B2 Lipid Maps MS Standard9ALPHA,11,15S-TRIHYDROXYTHROMBA-5Z,13E-DIEN-1-OIC ACID(5Z,13E,15S)-9α,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid(5Z,9α,13E,15S)9,11,15-TrihydroxythroMboxa-5,13-dien-1-oic Acid

(Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((E,3S)-3-hydroxyoct-1-enyl)oxan-3-yl)hept-5-enoic acidRefChem:189795DTXCID901331895(Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)tetrahydro-2H-pyran-3-yl)hept-5-enoic acid63783-09-5UNII-V94M3R26ZVXNRNNGPBEPRNAR-JQBLCGNGSA-NPG Thromboxane B2

データベース識別子

CAS: 54397-85-2
PubChem CID: 5283137
DTXSID: DTXSID60903947
ChEMBL: CHEMBL1552426
ChEBI: CHEBI:28728
EC Number: 637-284-6
Nikkaji: J37.201C

物性

構造計算による物性

XLogP: 2.4
極性表面積: 107 Å²
水素結合供与体数: 4
水素結合受容体数: 6
回転可能結合数: 12
重原子数: 26
形式電荷: 0
複雑度: 448

実験および物理化学的性質

Physical DescriptionSolid

Collision Cross Section · 2 件

192.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

202.08 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；194.44 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

物理化学的性質

融点: 95 · 95-96°
比旋光度: 25 · D25 +57.4° (c = 0.26 in ethyl acetate)
貯蔵温度: 20 °C · −20°C
溶解性: クロロホルム（微熱）
外見: 個体
色: ホワイトからオフホワイト
Merck: 13 · 13,9466

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P280, P318, 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.；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 CategoriesRepr. 2 (100%)

安全データ

F: 8-10-21
wgk: 3
risk_code: 63-52/53-34-32-23/24/25-5
hazard_code: Xn,T
safety_code: 22-36-45-36/37/39-26

化学と産業

薬理情報

Tissue LocationsAdipose Tissue；Bladder；Epidermis；Lung；Neuron；Pancreas；Placenta；Platelet；Prostate；Skeletal Muscle；Spleen；Testis

Cellular LocationsExtracellular；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 41 pathways, visit the HMDB page for details

応用分野 · 2 件

用途薬理・生理作用研究用。

使用An inactive metabolite/product of Thromboxane A2 (TBXA2): a compound involved in platelet activation and aggregation in case of a wound. Urinary analysis of TXB2 accurately reflects intrarenal TXA2 synthesis while measurement of 11-dehydro TBX2 (D230555) and 2,3-dinor thromboxane metabolites gives the best estimate of systemic TXA2 secretion.

サプライヤー39 社

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海钰博生物科技有限公司021-60514606 18321282235 · [email protected]

補足説明

定義ChEBI: A member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15.

化合物ノート

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