Metabolite 17-beta-Estradiol glucuronide
- Name
- 17-beta-Estradiol glucuronide
- Description
- Not Available
- Structure
Structure for 17-beta-Estradiol glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 448.5061
Monoisotopic: 448.209718 - Chemical Formula
- C24H32O8
- InChI Key
- MTKNDAQYHASLID-RNFKDHMMSA-N
- InChI
- InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(1S,11aS)-7-hydroxy-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
- C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 228.7409659 predictedDarkChem Lite v0.1.0 [M-H]- 203.7063 predictedDeepCCS 1.0 (2019) [M+H]+ 235.1294659 predictedDarkChem Lite v0.1.0 [M+H]+ 205.53119 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.1720659 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.51416 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010317
- ChemSpider
- 59797
- ChEBI
- 197210
- Predicted Properties
Property Value Source Water Solubility 0.397 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.29 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 112.19 m3·mol-1 Chemaxon Polarizability 47.3 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon