6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate
Showing entry for 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate
Identification
- PhytoHub ID
- PHUB001954
- Name
- 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 282.31
- Monoisotopic Mass
- 282.067428113
- Chemical Formula
- C12H14N2O4S
- IUPAC Name
- {1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid
- InChI Key
- BQROOOCQKJXHAB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H14N2O4S/c1-7-12-9(4-5-13-7)10-6-8(18-19(15,16)17)2-3-11(10)14-12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16,17)
- SMILES
CC1NCCC2=C1NC1=CC=C(OS(O)(=O)=O)C=C21
- Structure
Structure for 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.73e-01 g/l
- LogS (ALOGPS)
- -3.21
- LogP (ALOGPS)
- -0.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 91.42
- Refractivity
- 69.97109999999999
- Polarizability
- 28.048954970210545
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.1672962641666
- pKa (strongest acidic)
- -1.6334205928507293
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Miscellaneous N-containing compound metabolites
- Sub-class
- Unspecified
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | Banana | Fruit, Tropical fruits | Publications | Show | |
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | Kiwi | Fruit, Tropical fruits | Publications | Show | |
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | Pineapple | Fruit, Tropical fruits | Publications | Show | |
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C12H14N2O4S | 282.067428113 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|