ミコフェノール酸グルクロニド

Mycophenolic acid glucuronide

HCID 6442661

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 31528-44-6
標準SMILES: COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: BYFGTSAYQQIUCN-HGIHDBQLSA-N
分子式: C23H28O12
平均分子量: 496.5 g/mol
単同位体質量: 496.15807632

名称と識別子

優先名称: Mycophenolic acid glucuronide
IUPAC: (2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
現地名: ミコフェノール酸グルクロニド
英語名: Mycophenolic acid glucuronide
分子式: C23H28O12
分子量: 496.46

名称と別名

mycophenolic acid glucuronide31528-44-6Mycophenolic acid glucosiduronateMycophenolic acid 7-O-glucuronide54TS5J9T0KDTXSID401043388MPAG cpdRefChem:160314DTXCID501525961beta-D-glucopyranosiduronic acid, 5-((2E)-5-carboxy-3-methyl-2-penten-1-yl)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranylMycophenolic Acid beta-D-GlucuronideMycophenolic Acid ?-D-Glucuronide

名称をさらに表示

(E)-6-[(1,3-ジヒドロ-4-α-D-グルコピラヌロノシル-6-メトキシ-7-メチル-3-オキソイソベンゾフラン)-5-イル]-4-メチル-4-ヘキセン酸ミコフェノール酸グルクロニド(2S,3S,4R,5R,6R)-6-{5-[(2E)-5-カルボキシ-3-メチルペンタ-2-エン-1-イル]-6-メトキシ-7-メチル-3-オキソ-1,3-ジヒドロ-2-ベンゾフラン-4-イル}-3,4,5-トリヒドロキシオキサン-2-カルボン酸Mycophenolic Acid -D-GlucuronideMycophenolic Acid β-D-GlucuronideMycophenolic acid-O-β-D-glucuronideMycophenolic acid O-β-D-glucuronideMycophenolic acid O-b-D-glucuronideMycophenolic acid β-D-glucuronide ,98%

(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-((5-((E)-5-Carboxy-3-methylpent-2-en-1-yl)-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-4-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidMycophenolic acid b-D-glucuronideMPAGMycophenolic acid-7-O-glucuronideMFCD09878308Mycophenolic acid-Mycophenolic Acid Phenyl Glucuronide

データベース識別子

CAS: 31528-44-6
PubChem CID: 6442661
DTXSID: DTXSID401043388
UNII: 54TS5J9T0K
EC Number: 803-548-6
Nikkaji: J1.523.146G

物性

構造計算による物性

XLogP: 1.1
極性表面積: 189 Å²
水素結合供与体数: 5
水素結合受容体数: 12
回転可能結合数: 9
重原子数: 35
形式電荷: 0
複雑度: 827

物理化学的性質

融点: 98 · 98-100°C
沸点: 875.7 · 875.7±65.0 °C(Predicted)
比重(密度): 1.502 · 1.502±0.06 g/cm3(Predicted)
闪点: 2 ℃ · 2℃
貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
溶解性: DMSO（微量）、メタノール（微量）、水（微量）
外見: 個体
酸解離定数(Pka): 2.76 · 2.76±0.70(Predicted)
色: ホワイト～ペールベージュ
安定性: 吸湿性
InChIKey: BYFGTSAYQQIUCN-HGIHDBQLSA-N
SMILES: COc1c(C)c2COC(=O)c2c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c1C\C=C(/C)CCC(O)=O

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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 CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 2
ridadr: UN 1648 3 / PGII
hs_code: 29389090
risk_code: 11-20/21/22-36
hazard_code: F,Xn
safety_code: 16-26-36/37
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Metabolism/MetabolitesMycophenolic acid glucuronide is a known human metabolite of mycophenolic acid.

応用分野 · 2 件

使用A metabolite of Mycophenolic Acid, an antibiotic produced by Penicillium brevi-compactum, P. Stoloniferum and related spp. A selective inhibitor of lymphocyte proliferation by blocking inosine monoph osphate dehydrogenase, an enzyme involved in the de novo synthesis of purine nucleotides.

一般的な説明A Certified Spiking Solution for use in therapeutic drug monitoring analyses of serum or whole blood by HPLC or LCMS. The glucuronide, also known as MPAG, is the primary metabolite of the immunosuppressant mycophenolic acid and is monitored by clinical labs to ensure patients remain within the drug′s therapeutic range.