Metabolite Aldosterone 18-glucuronide
- Name
- Aldosterone 18-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 536.5681
Monoisotopic: 536.225761994 - Chemical Formula
- C27H36O11
- InChI Key
- OMRIQCUHVVBJKI-ACOLCOCVSA-N
- InChI
- InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18?,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid
- SMILES
- [H][C@]12CC3(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3=CC(=O)CC[C@]3(C)C21
- Reactions
- Aldosterone Aldosterone 18-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.2202883 predictedDarkChem Lite v0.1.0 [M-H]- 218.88777 predictedDeepCCS 1.0 (2019) [M+H]+ 230.9126883 predictedDarkChem Lite v0.1.0 [M+H]+ 220.78319 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.7806883 predictedDarkChem Lite v0.1.0 [M+Na]+ 226.63582 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010345
- ChemSpider
- 141209
- ChEBI
- 88734
- Predicted Properties
Property Value Source Water Solubility 1.68 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.089 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 3.34 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 180.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 127.58 m3·mol-1 Chemaxon Polarizability 53.32 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon