Mycophenolic acid glucuronide

HCID 6442661

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기본 정보

CAS: 31528-44-6
표준 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
분자식: C23H28O12
평균 분자량: 496.5 g/mol
단동위원소 질량: 496.15807632

이름 및 식별자

우선 이름: 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
영어명: Mycophenolic acid glucuronide
분자식: C23H28O12
분자량: 496.46

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 189 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 12
회전 가능 결합 수: 9
무거운 원자 수: 35
형식 전하: 0
복잡도: 827

물리화학적 성질

녹는점: 98 · 98-100°C
끓는 점: 875.7 · 875.7±65.0 °C(Predicted)
밀도: 1.502 · 1.502±0.06 g/cm3(Predicted)
인화점: 2 ℃ · 2℃
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.76 · 2.76±0.70(Predicted)
색상: 흰색에서 옅은 베이지까지
안정성: 흡습성
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

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 2
ridadr: UN 1648 3 / PGII
HS 번호: 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
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

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

응용 분야 · 2건

용도A 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.

일반 설명A 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.