7-[5-[2-(アセチルアミノ)エチル]-2-ヒドロキシフェニル]-9,10-ジヒドロ-3,5,6,8-テトラヒドロキシ-9,10-ジオキソ-1,2-アントラセンジカルボン酸

laccaic acid A

HCID 5491415

基本情報

CAS: 15979-35-8
標準SMILES: CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
分子式: C26H19NO12
平均分子量: 537.4 g/mol
単同位体質量: 537.09072504

概要

Laccaic acid A is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D. It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a polyphenol, an acetamide, an oxo dicarboxylic acid and a tetrahydroxyanthraquinone.

名称と識別子

優先名称: laccaic acid A
IUPAC: 7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
現地名: 7-[5-[2-(アセチルアミノ)エチル]-2-ヒドロキシフェニル]-9,10-ジヒドロ-3,5,6,8-テトラヒドロキシ-9,10-ジオキソ-1,2-アントラセンジカルボン酸
英語名: LACCAIC ACID A
分子式: C26H19NO12
分子量: 537.43

名称と別名

LACCAIC ACID A15979-35-8CHEBI:90186RefChem:10883167-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acidCHEMBL20373787-(5-(2-acetamidoethyl)-2-hydroxyphenyl)-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acidLaccacid Acid Aorb1702120SCHEMBL2134468

名称をさらに表示

ラッカ酸Aラッカイン酸A7-[2-ヒドロキシ-5-[2-(アセチルアミノ)エチル]フェニル]-3,5,6,8-テトラヒドロキシ-9,10-ジオキソ-9,10-ジヒドロ-1,2-アントラセンジカルボン酸7-[5-[2-(アセチルアミノ)エチル]-2-ヒドロキシフェニル]-9,10-ジヒドロ-3,5,6,8-テトラヒドロキシ-9,10-ジオキソ-1,2-アントラセンジカルボン酸7-[5-(2-アセトアミドエチル)-2-ヒドロキシフェニル]-3,5,6,8-テトラヒドロキシ-9,10-ジオキソ-9,10-ジヒドロアントラセン-1,2-ジカルボン酸LACCAIC ACID A STANDARD7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylicaci7-[5-[2-(Acetylamino)ethyl]-2-hydroxyphenyl]-9,10-dihydro-3,5,6,8-tetrahydroxy-9,10-dioxo-1,2-anthracenedicarboxylic acid7-[2-Hydroxy-5-[2-(acetylamino)ethyl]phenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydro-1,2-anthracenedicarboxylic acid1,2-Anthracenedicarboxylic acid, 7-[5-[2-(acetylamino)ethyl]-2-hydroxyphenyl]-9,10-dihydro-3,5,6,8-tetrahydroxy-9,10-dioxo-

SCHEMBL31456216DTXSID00936173BDBM50384789AKOS040746972CCG-214262NCGC00263986-013-[3-(2-acetamidoethyl)-6-hydroxyphenyl]-1,2,4,7-tetrahydroxyanthraquinone-5,6-dicarboxylic acidDA-74866

データベース識別子

CAS: 15979-35-8
PubChem CID: 5491415
DTXSID: DTXSID00936173
ChEMBL: CHEMBL2037378
ChEBI: CHEBI:90186
Nikkaji: J364.565G

物性

構造計算による物性

XLogP: 3
極性表面積: 239 Å²
水素結合供与体数: 8
水素結合受容体数: 12
回転可能結合数: 6
重原子数: 39
形式電荷: 0
複雑度: 1,020

実験および物理化学的性質

Collision Cross Section218.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

化学と産業

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河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]

補足説明 · 1 件

定義ChEBI: A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with l ccaic acids B, C and D

化合物ノート

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