基本情報
- CAS
63531-93-1- 標準SMILES
CC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O- InChIKey
XSJOIRFEYHJNAW-FCKHSPHMSA-N- 分子式
- C20H28O3
- 平均分子量
- 316.4 g/mol
- 単同位体質量
- 316.20384475
概要
All-trans-18-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a retinoid and a hydroxy monocarboxylic acid. It is functionally related to an all-trans-retinoic acid. It is a conjugate acid of an all-trans-18-hydroxyretinoate.
名称と識別子
- 優先名称
- All-trans-18-Hydroxyretinoic acid
- IUPAC
- (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- 現地名
- 18-ヒドロキシレチン酸
- 英語名
- 18-Hydroxy-all-trans-retinoic acid
- 分子式
- C20H28O3
- 分子量
- 316.43
名称と別名
18-Hydroxyretinoic acidall-trans-18-Hydroxyretinoic acid18-hydroxy-all-trans-retinoic acidRetinoic acid, 18-hydroxy-Ro 12-4825(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acidCHEBI:806572,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(6,6-dimethyl-2-(hydroxymethyl)-1-cyclohexen-1-yl)-, (E)-all-trans-9-(2-(Hydroxymethyl)-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acidrac-18-hydroxy-all-trans-retinoic acid(2E,4E,6E,8E)-9-(2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acidRefChem:110727
名称をさらに表示
18-ヒドロキシ-all-trans-レチン酸(2E,4E,6E,8E)-3,7-ジメチル-9-(2-ヒドロキシメチル-6,6-ジメチル-1-シクロヘキセニル)-2,4,6,8-ノナテトラエン酸18-ヒドロキシレチン酸18-ヒドロキシレチノイン酸(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-hydroxymethyl-6,6-dimethyl-1-cyclohexenyl)-2,4,6,8-nonatetraenoic acid
Retinoic acid, 18-hydroxy-(9CI)63531-93-1all-trans-18-Hydroxy Retinoic Acid(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid18-hydroxy-all-trans-retinoateVitamin A Impurity 48REU22CK3HJSCHEMBL7132816
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 584
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> Retinoids [PR0109]
Physical DescriptionSolid
化学と産業
薬理情報
Metabolism/Metabolites18-Hydroxyretinoic acid is a known human metabolite of Tretinoin.
Cellular LocationsExtracellular
Metabolite PathwaysRetinol Metabolism
応用分野
使用all-trans-18-Hydroxy Retinoic Acid is hydroxylated metabolite of all-trans-Retinoic Acid (R250200) produce by cytochrome P450, CYP26C1.
上流・下流製品情報
上流原料
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