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b-D-Glucopyranosiduronic acid, (16a,17b)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl | 7219-89-8
제품 이름：b-D-Glucopyranosiduronic acid, (16a,17b)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl
CAS No：7219-89-8
MF:C24H32O9
메가와트：464.50548
CID：567820
PubChem ID： 5281904
공급
동구조 제품
- b-D-Glucopyranosiduronic acid, (17b)-17-hydroxyestra-1,3,5(10)-trien-3-yl | 15270-30-1
- b-D-Glucopyranosiduronic acid, (16a,17b)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl | 2479-91-6
- b-D-Glucopyranosiduronic acid, (16a)-3-hydroxy-17-oxoestra-1,3,5(10)-trien-16-yl(9CI) | 15270-34-5
- b-D-Glucopyranosiduronic acid, (17a)-3-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl(9CI) | 75803-39-3
- 17β-Estradiol 17β-D-Glucuronide | 1806-98-0
이름 및 식별자
- b-D-Glucopyranosiduronic acid, (16a,17b)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl
- 1,3,5[10]-ESTRATRIENE-3,16ALPHA,17BETA-TRIHYDROXY 17-GLUCURONIDE
- 3,16α-dihydroxy-1,3,5(10)-estratrien-17β-yl-β-D-glucopyranosiduronic acid
- (2S,3S,4S,5R,6R)-6-{[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate (non-preferred nam
- (8alpha,9beta,14beta,16alpha,17beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl D-glucopyranosiduronic acid
- beta-D-Glucopyranosiduronic acid, (16alpha,17beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl
- Estriol 17-glucuronide
- (16alpha,17beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl beta-delta-Glucopyranosiduronic acid
- MLS000069769
- SMR000058699
- 7219-89-8
- 17beta-(beta-D-glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol
- CHEBI:772
- Estriol 17beta-(beta-D-glucuronide)
- Estriol 17beta-glucuronide
- SCHEMBL3222326
- Estriol 17beta-(beta-delta-glucuronide)
- LMST05010034
- NCGC00247032-01
- CHEMBL1417173
- 16-alpha,17-beta-estriol 17-beta-D-glucuronide
- Estriol 17beta-monoglucuronide
- (16alpha,17beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl beta-D-glucopyranosiduronic acid
- (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- DTXSID50992906
- Q27105356
- 3,16-Dihydroxyestra-1(10),2,4-trien-17-yl hexopyranosiduronic acid
- Opera_ID_500
- HMS2234H14
- beta-D-glucopyranosiduronic acid derivative of Estrane
- beta-delta-glucopyranosiduronic acid derivative of Estrane
- 17beta-(beta-delta-glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol
- 16alpha,17beta-Estriol 17-(beta-D-glucuronide)
- 17beta-(beta-delta-glucopyranuronosyloxy) estra-1,3,5(10)-triene-3,16alpha-diol
- 3,16alpha-dihydroxyestra-1,3,5(10)-trien-17beta-yl glucopyranosiduronic acid
- InChIKey：CZGFLAQOJPXVRV-FLVROIOLSA-N
- Inchi：InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
- SMILES：CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O
화학적 및 물리적 성질
계산된 속성
- 정밀분자량: 464.20463259g/mol
- 수소 결합 공급체 수량: 6
- 수소 결합 수용체 수량: 9
- 회전 가능한 화학 키 수량: 3
- 동위원소 질량: 464.20463259g/mol
- 중원자 수량: 33
- 복잡도: 747
- 동위원소 원자 수량: 0
- 원자 구조의 중심 수량을 확정하다.: 11
- 불확정 원자 입체 중심 수량: 0
- 화학 키 입체 구조의 중심 수량을 확정하다.: 0
- 불확정 화학 키 입체 중심 수량: 0
- 총 키 단위 수량: 1
- 소수점 매개변수 계산 참조값(XlogP): 1.1
- 토폴로지 분자 극성 표면적: 157Ų
실험적 성질
- LogP: 0.49650
- PSA: 156.91000
보안 정보
- WGK 독일：3
- 보안 지침：22-36
-
위험물 표시：
Xn
- 저장 조건：−20°C
- 위험 범주 코드：20/21/22-40
관련 문헌
- 1. Quercetin modulates the liver metabolic profile in a chronic unpredictable mild stress rat model based on metabolomics technology Siqi Jia,Ruijuan Wang,Dongyan Zhang,Zhiyu Guan,Tingting Ding,Jingnan Zhang,Xiujuan Zhao Food Funct. 2023 14 1726
- 2. Determination of Estriol 16-glucuronide in human urine with surface plasmon resonance and lateral flow immunoassays Xiuqian Jiang,Mark Waterland,Len Blackwell,Ashton Partridge Anal. Methods 2010 2 368
- 3. Assessing potential inhibitors of SARS-CoV-2 main protease from available drugs using free energy perturbation simulations Son Tung Ngo,Hung Minh Nguyen,Le Thi Thuy Huong,Pham Minh Quan,Vi Khanh Truong,Nguyen Thanh Tung,Van V. Vu RSC Adv. 2020 10 40284
関連製品
b-D-Glucopyranosiduronic acid, (16a)-3-hydroxy-17-oxoestra-1,3,5(10)-trien-16-yl(9CI)
CAS 번호.: 15270-34-5
b-D-Glucopyranosiduronic acid, (17b)-17-hydroxyestra-1,3,5(10)-trien-3-yl
CAS 번호.: 15270-30-1
b-D-Glucopyranosiduronic acid, (16a,17b)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl
CAS 번호.: 2479-91-6
이름 및 식별자
화학적 및 물리적 성질
보안 정보
관련 문헌
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