Metabolite Estriol 3-sulfate 16-glucuronide
- Name
- Estriol 3-sulfate 16-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 544.569
Monoisotopic: 544.161447178 - Chemical Formula
- C24H32O12S
- InChI Key
- ATNWFRGUDKUYOG-SUPAOECSSA-N
- InChI
- InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-7-(sulfooxy)-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
- [H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3
- Reactions
- Estriol Estriol 3-sulfate 16-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 255.5827502 predictedDarkChem Lite v0.1.0 [M-H]- 219.68025 predictedDeepCCS 1.0 (2019) [M+H]+ 258.7215502 predictedDarkChem Lite v0.1.0 [M+H]+ 221.57567 predictedDeepCCS 1.0 (2019) [M+Na]+ 256.3579502 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.35359 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010356
- ChemSpider
- 133283
- ChEBI
- 88727
- Wikipedia
- Estriol_sulfate_glucuronide
- Predicted Properties
Property Value Source Water Solubility 1.83 mg/mL ALOGPS logP 0.01 ALOGPS logP -0.92 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) -1.7 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 200.28 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 123.54 m3·mol-1 Chemaxon Polarizability 54.14 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon