Metabolite Dopamine-4-O-sulfate
- Name
- Dopamine-4-O-sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 233.242
Monoisotopic: 233.035793157 - Chemical Formula
- C8H11NO5S
- InChI Key
- DEKNNWJXAQTLFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
- IUPAC Name
- [4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid
- SMILES
- NCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
- Reactions
- Levodopa Dopamine
- Dopamine 3-Methoxytyramine
- 3-Methoxytyramine 3-methoxy-4-hydroxyacetaldehyde
- 3-methoxy-4-hydroxyacetaldehyde Homovanillic acid
- 3-Methoxytyramine 3-methoxy-4-hydroxyacetaldehyde
- Dopamine Norepinephrine
- Norepinephrine Epinephrine E
- Dopamine 3,4-Dihydroxyphenylacetaldehyde (DOPAL)
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylacetic acid (DOPAC)
- 3,4-dihydroxyphenylacetic acid (DOPAC) Homovanillic acid
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylethanol (DOPET)
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylacetic acid (DOPAC)
- Dopamine Dopamine-3-O-sulfate and Dopamine-4-O-sulfate
- Dopamine Dopamine-3-O-glucuronide and Dopamine-4-O-glucuronide
- Dopamine 3-Methoxytyramine
- Levodopa Dopamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.098536 predictedDarkChem Lite v0.1.0 [M-H]- 158.747436 predictedDarkChem Lite v0.1.0 [M-H]- 158.098536 predictedDarkChem Lite v0.1.0 [M-H]- 158.747436 predictedDarkChem Lite v0.1.0 [M-H]- 149.99384 predictedDeepCCS 1.0 (2019) [M-H]- 149.99384 predictedDeepCCS 1.0 (2019) [M+H]+ 158.872936 predictedDarkChem Lite v0.1.0 [M+H]+ 159.134836 predictedDarkChem Lite v0.1.0 [M+H]+ 158.872936 predictedDarkChem Lite v0.1.0 [M+H]+ 159.134836 predictedDarkChem Lite v0.1.0 [M+H]+ 152.35182 predictedDeepCCS 1.0 (2019) [M+H]+ 152.35182 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.422836 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.343136 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.422836 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.343136 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.44499 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.44499 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 133529
- Predicted Properties
Property Value Source Water Solubility 3.76 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.054 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) -2.1 Chemaxon pKa (Strongest Basic) 9.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 109.85 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.24 m3·mol-1 Chemaxon Polarizability 21.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon