Metabolite Estriol-16-Glucuronide
- Name
- Estriol-16-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
- FQYGGFDZJFIDPU-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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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,6R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O
- Reactions
- Estriol Estriol-16-Glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 229.1284189 predictedDarkChem Lite v0.1.0 [M-H]- 233.1748189 predictedDarkChem Lite v0.1.0 [M-H]- 204.21846 predictedDeepCCS 1.0 (2019) [M+H]+ 233.1960189 predictedDarkChem Lite v0.1.0 [M+H]+ 236.6048189 predictedDarkChem Lite v0.1.0 [M+H]+ 206.04333 predictedDeepCCS 1.0 (2019) [M+Na]+ 231.7008189 predictedDarkChem Lite v0.1.0 [M+Na]+ 235.5048189 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.71553 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006766
- KEGG Compound
- C05504
- ChemSpider
- 109041
- ChEBI
- 766
- ChEMBL
- CHEMBL2074802
- ZINC
- ZINC000008219992
- Predicted Properties
Property Value Source Water Solubility 1.05 mg/mL ALOGPS logP 1.03 ALOGPS logP 1.22 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.46 Chemaxon pKa (Strongest Basic) -3.3 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 49.05 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