Methoxybrassitin
PubChem CID: 13993677
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methoxybrassitin, 1-methoxybrassitin, 113900-63-3, S-Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamothioate, S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate, S-methyl N-[(1-methoxyindol-3-yl)methyl]carbamothioate, DTXSID00553900, CHEBI:179406, NSC732274, NSC-732274, N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide, Methoxybrassitin,(1-Methoxy-1H-indol-3-ylmethyl)-thiocarbami c acid S-methyl ester |
|---|---|
| Topological Polar Surface Area | 68.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis, Cruciferae) inoculated with the bacterium Pseudomonas cichorii. Methoxybrassitin is found in cauliflower, chinese cabbage, and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-methyl N-[(1-methoxyindol-3-yl)methyl]carbamothioate |
| Nih Violation | False |
| Class | Indoles and derivatives |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Indoles |
| Molecular Formula | C12H14N2O2S |
| Inchi Key | BHXCFNZULGNWRA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 1-Methoxybrassitin, Methoxybrassitin, N-[(1-Methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carboximidate, N-[(1-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboximidate, N-[(1-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboximidic acid |
| Compound Name | Methoxybrassitin |
| Kingdom | Organic compounds |
| Exact Mass | 250.078 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.078 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15) |
| Smiles | CON1C=C(C2=CC=CC=C21)CNC(=O)SC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 3-alkylindoles |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all