Metabolite Tetrahydrocortisol Glucuronide 1
- Name
- Tetrahydrocortisol Glucuronide 1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 542.622
Monoisotopic: 542.272712172 - Chemical Formula
- C27H42O11
- InChI Key
- MTWBRGYEFAXTHE-DTKYNLPISA-N
- InChI
- InChI=1S/C27H42O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h12-16,18-22,24,28-29,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14-,15-,16-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{2-[(1R,3aS,3bS,9aS,9bS,10S,11aS)-1,7,10-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C
- 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]- 205.58888 predictedDeepCCS 1.0 (2019) [M+H]+ 207.41406 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.3301 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.55 mg/mL ALOGPS logP -0.14 ALOGPS logP -0.34 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 3.13 Chemaxon pKa (Strongest Basic) -1.4 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 129.88 m3·mol-1 Chemaxon Polarizability 56.77 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