Metabolite 16-alpha,17-beta-estriol 17-beta-D-glucuronide
- Name
- 16-alpha,17-beta-estriol 17-beta-D-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 464.5055
Monoisotopic: 464.204632622 - Chemical Formula
- C24H32O9
- InChI Key
- CZGFLAQOJPXVRV-JRSYHJKYSA-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
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12C[C@@H](O)[C@H](O[C@@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
- Reactions
- Estriol 16-alpha,17-beta-estriol 17-beta-D-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.6828189 predictedDarkChem Lite v0.1.0 [M-H]- 205.55537 predictedDeepCCS 1.0 (2019) [M+H]+ 221.3636189 predictedDarkChem Lite v0.1.0 [M+H]+ 207.48529 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.5953189 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.57767 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010354
- ChemSpider
- 28476727
- BindingDB
- 50420219
- ChEMBL
- CHEMBL2075011
- ZINC
- ZINC000040165255
- Predicted Properties
Property Value Source Water Solubility 1.07 mg/mL ALOGPS logP 1.01 ALOGPS logP 1.22 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 156.91 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 113.55 m3·mol-1 Chemaxon Polarizability 48.89 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon