Metabolite Estriol-3-glucuronide
- Name
- Estriol-3-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
- UZKIAJMSMKLBQE-WTSDUJKYSA-N
- InChI
- InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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,6S)-6-{[(1R,2R,11aS)-1,2-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O
- Reactions
- Estriol Estriol-3-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.8352189 predictedDarkChem Lite v0.1.0 [M-H]- 213.40102 predictedDeepCCS 1.0 (2019) [M+H]+ 233.1290189 predictedDarkChem Lite v0.1.0 [M+H]+ 215.2259 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.3281189 predictedDarkChem Lite v0.1.0 [M+Na]+ 220.83174 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010335
- ChemSpider
- 141153
- Predicted Properties
Property Value Source Water Solubility 0.812 mg/mL ALOGPS logP 0.51 ALOGPS logP 0.72 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -3.2 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 113.28 m3·mol-1 Chemaxon Polarizability 48.48 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