Metabolite Tetrahydrocortisol Glucuronide 2
- Name
- Tetrahydrocortisol Glucuronide 2
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 540.606
Monoisotopic: 540.257062108 - Chemical Formula
- C27H40O11
- InChI Key
- KKWZJKWIEVCLCZ-XSQIOGKKSA-N
- InChI
- InChI=1S/C27H40O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h9,13-16,18-22,24,28-29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t13?,14-,15-,16-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Hydrocortisone Tetrahydrocortisol Glucuronide 1, Tetrahydrocortisol Glucuronide 2, Tetrahydrocortisone Glucuronide 1, and Tetrahydrocortisone Glucuronide 2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.94873 predictedDeepCCS 1.0 (2019) [M+H]+ 210.11061 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.07074 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.17 mg/mL ALOGPS logP -0.64 ALOGPS logP -0.59 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.43 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 194.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 130.58 m3·mol-1 Chemaxon Polarizability 56.73 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