S-(Benzylcarbamothioyl)-L-cysteinylglycine
Showing entry for S-(Benzylcarbamothioyl)-L-cysteinylglycine
Identification
- PhytoHub ID
- PHUB002344
- Name
- S-(Benzylcarbamothioyl)-L-cysteinylglycine
- Systematic Name
- 2-[[(2R)-2-amino-3-(benzylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
- Synonyms
- BITC-CysGly
- BITC-cysteinylglycine
- CAS Number
- 62959-31-3
- Average Mass
- 327.42
- Monoisotopic Mass
- 327.071133767
- Chemical Formula
- C13H17N3O3S2
- IUPAC Name
- 2-{2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanamido}acetic acid
- InChI Key
- PBUQVGIZUISGNC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H17N3O3S2/c14-10(12(19)15-7-11(17)18)8-21-13(20)16-6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,19)(H,16,20)(H,17,18)
- SMILES
NC(CSC(=S)NCC1=CC=CC=C1)C(=O)NCC(O)=O
- Structure
Structure for S-(Benzylcarbamothioyl)-L-cysteinylglycine
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 104.45000000000002
- Refractivity
- 86.67179999999999
- Polarizability
- 32.89967238155703
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- 7.839060695324104
- pKa (strongest acidic)
- 3.5234907330786864
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 71381684
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucotropaeolin | N-containing compounds | Glucosinolates | 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 | |||
|---|---|---|---|---|---|
| Glucotropaeolin | Garden cress | Vegetables, Leaf vegetables | Publications | Show | |
| Glucotropaeolin | Horseradish | Herbs and Spices | Publications | Show | |
| Glucotropaeolin | Radish | Vegetables, Root 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucotropaeolin | S-(Benzylcarbamothioyl)-L-cysteinylglycine | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C13H17N3O3S2 | 327.071133767 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|