11,17,18,21-Tetrahydroxy-pregn-4-ene-3,20-dione
基本情報
- CAS
86002-90-6- 標準SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(CO)[C@H]1CC[C@@]2(O)C(=O)CO- InChIKey
HESFZGWRDUVOMS-FJNAKSJRSA-N- 分子式
- C21H30O6
- 平均分子量
- 378.5 g/mol
- 単同位体質量
- 378.20423867
概要
18-hydroxycortisol is a 18-hydroxy steroid that is cortisol carrying a hydroxy group at position 18. Its urinary excretion is increased in patients with aldosterone-producing adenoma. It has a role as a human urinary metabolite. It is a 17alpha-hydroxy-C21-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a glucocorticoid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 18-hydroxy steroid, a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It is functionally related to a cortisol. It derives from a hydride of a pregnane.
名称と識別子
- 優先名称
- 11,17,18,21-Tetrahydroxy-pregn-4-ene-3,20-dione
- IUPAC
- (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- 英語名
- (11b)-11,17,18,21-tetrahydroxy-Pregn-4-ene-3,20-dione
- 分子式
- C21H30O6
- 分子量
- 378.46
名称と別名
SCHEMBL9017620CHEBI:89455HESFZGWRDUVOMS-FJNAKSJRSA-NLMST0203019311,17,18,21-tetrahydroxy-pregn-4-ene-3,20-dioneQ27161652(11b)-11,17,18,21-tetrahydroxy-Pregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11β)-
データベース識別子
- CAS
86002-90-6- PubChem CID
- 44263343
- ChEBI
CHEBI:89455
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 115 Ų
- 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
- 3
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 701
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Physical DescriptionSolid
物理化学的性質
- 沸点
- 615.9 · 615.9±55.0 °C(Predicted)
- 比重(密度)
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.2 · 12.20±0.70(Predicted)
化学と産業
薬理情報
Tissue LocationsSpleen
Cellular LocationsCytoplasm
関連反応
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