Metabolite Dopamine-3-O-glucuronide
- Name
- Dopamine-3-O-glucuronide
- Description
- Not Available
- Structure
Structure for Dopamine-3-O-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 329.305
Monoisotopic: 329.111066576 - Chemical Formula
- C14H19NO8
- InChI Key
- VFNIABIHYUQGBJ-ZAOAHOKWSA-N
- InChI
- InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[5-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- NCCC1=CC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.81726 predictedDeepCCS 1.0 (2019) [M+H]+ 181.21284 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.12535 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 17.6 mg/mL ALOGPS logP -2.1 ALOGPS logP -3.4 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 2.88 Chemaxon pKa (Strongest Basic) 9.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.26 m3·mol-1 Chemaxon Polarizability 31.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon