基本情報
- CAS
561-65-9- 標準SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12- InChIKey
HFSXHZZDNDGLQN-ZVIOFETBSA-N- 分子式
- C21H30O5
- 平均分子量
- 362.5 g/mol
- 単同位体質量
- 362.20932405
名称と識別子
- 優先名称
- 18-Hydroxycorticosterone
- IUPAC
- (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- 現地名
- 18-ヒドロキシコルチコステロン
- 英語名
- 18-Hydroxycorticosterone
- 分子式
- C21H30O5
- 分子量
- 362.47
名称と別名
18-HYDROXYCORTICOSTERONE561-65-94U5T0O9SI311beta,18,21-trihydroxy-pregn-4-ene-3,20-dioneCHEBI:16485DTXSID80897516Pregn-4-ene-3,20-dione, 11,18,21-trihydroxy-, (11beta)-18 Hydrocorticosterone18-HydrocorticosteroneRefChem:79365Hydroxycorticosterone, 1818 HYDROXYCORTICOSTERONE
名称をさらに表示
18-ヒドロキシコルチコステロン11β,18,21-トリヒドロキシプレグナ-4-エン-3,20-ジオン18-ヒドロキシコルチコステロン 溶液(1S,3aS,3bS,9aR,9bS,10S,11aR)-10-ヒドロキシ-1-(2-ヒドロキシアセチル)-11a-(ヒドロキシメチル)-9a-メチル-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-オン18-Hydroxycorticosterone-[2H4]Hydroxycorticosterone18-Hydroxycorticosterone solution4-Pregnene-11β,18,21-triol-3,20-dione4-PREGNEN-11β, 18, 21-TRIOL-3, 20-DIONE11β,18,21-Trihydroxypregn-4-ene-3,20-dione(11b)11,18,21-trihydroxy-Pregn-4-ene-3,20-dione18-Hydroxycorticosterone in Acetonitrile(10%Water)
物性
構造計算による物性
- XLogP
- 0.7
- 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
- 3
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 655
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 沸点
- 577.8 · 577.8±50.0 °C(Predicted)
- 比重(密度)
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 闪点
- 2 ℃ · 2℃
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Soluble in DMSO
- 外見
- Solid
- 酸解離定数(Pka)
- 12.98 · 12.98±0.10(Predicted)
- 色
- White to off-white
- BRN
- 2631066 · 2631066
- 主な用途
- 臨床検査
- InChIKey
- HFSXHZZDNDGLQN-ZVIOFETBSA-N
- SMILES
- O[C@@H]1[C@H]2[C@H]([C@H]4[C@@]([C@H](CC4)C(=O)CO)(C1)CO)CCC3=CC(=O)CC[C@@]32C
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
毒性情報
Health Effects
Chronically high levels of 18-hydroxycorticosterone are associated with at least 3 inborn errors of metabolism including: Adrenal hyperplasia type 5, Corticosterone methyl oxidase I deficiency and Corticosterone methyl oxidase II deficiency.
Toxicity Summary
18-Hydroxycorticosterone is a derivative of corticosterone. It serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. (Wikipedia) 18-Hydroxycorticosterone (18OHB) has low affinity for the mineralocorticoid receptor and mainly originates from the conversion of corticosterone by the aldosterone synthase, although small amounts may be produced by the 11β-hydroxylase. Serum concentrations of 18OHB increase with increased aldosterone synthesis due to sodium depletion and angiotensin II infusion. (A15449) Accumulation of 18-hydroxycorticosterone in a given organ has been shown to be toxic for the body.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
化学と産業
薬理情報
Tissue LocationsAdrenal Gland
Cellular LocationsExtracellular；Membrane
Metabolite Pathways
11-beta-hydroxylase deficiency (CYP11B1)；17-alpha-hydroxylase deficiency (CYP17)；21-hydroxylase deficiency (CYP21)；3-Beta-Hydroxysteroid Dehydrogenase Deficiency；Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency；Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency；Apparent mineralocorticoid excess syndrome；Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH；Corticosterone methyl oxidase I deficiency (CMO I)；Corticosterone methyl oxidase II deficiency - CMO II；Total 11 pathways, visit the HMDB page for details
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
応用分野
使用18-Hydroxycorticosterone is a derivative of Corticosterone. 18-Hydroxycorticosterone is used as an intermediate in the synthesis of Aldosterone (A514700).
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