HCID6442661

Mycophenolic acid glucuronide

(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

C23H28O12496.5 g/molCAS 31528-44-6

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IDENTITY

结构与身份

标准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
单同位素质量: 496.15807632

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 189 Å²
氢键供体: 5
氢键受体: 12
可旋转键: 9
重原子: 35
形式电荷: 0
复杂度: 827

GHS

GHS分类

GHS Classification

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.

HAZARDS

危害信息

Hazard Classes and Categories

Acute Tox. 4 (100%)

PHARMACOLOGY

药理信息

Metabolism/Metabolites

Mycophenolic acid glucuronide is a known human metabolite of mycophenolic acid.

ALIASES

名称与别名

共 39 条

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(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

REACTIONS

相关反应

14 条

uspto-grants-2002_03 · 10.6084/m9.figshare.5104873.v1 · US06359180B1

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uspto-grants-2005_12 · 10.6084/m9.figshare.5104873.v1 · US06974881B2

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uspto-grants-2016_01 · 10.6084/m9.figshare.5104873.v1 · US09227925B2

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uspto-grants-2016_01 · 10.6084/m9.figshare.5104873.v1 · US09227925B2

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uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08247611B2

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uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08247611B2

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uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08247611B2

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uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08247611B2

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