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Lactoyl-CoA Venetoclax Cryptolepine 10001-82-8 Cefepime Impurity A
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  2. 7219-89-8

7219-89-8

(name: b-D-Glucopyranosiduronic acid, (16a,17b)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl)
7219-89-8
Product name:b-D-Glucopyranosiduronic acid, (16a,17b)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl
CAS No:7219-89-8
MF:C24H32O9
MW:464.50548
CID:567820
PubChem ID: 5281904
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Related Compounds
  • 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
Names and Identifiers
  • 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
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 464.20463259g/mol
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Rotatable Bond Count: 3
  • Monoisotopic Mass: 464.20463259g/mol
  • Heavy Atom Count: 33
  • Complexity: 747
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 1.1
  • Topological Polar Surface Area: 157Ų

Experimental Properties

  • LogP: 0.49650
  • PSA: 156.91000
Security Information
  • WGK Germany:3
  • Safety Instruction:22-36
  • Dangerous goods sign: Xn Xn
  • Storage Condition:−20°C
  • Hazard Category Code:20/21/22-40
Related Literature
  • 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
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