Ovothiol C
PubChem CID: 129029
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| Compound Synonyms | Ovothiol C, 105496-34-2, 1-Methyl-alpha(N), alpha(N)-dimethyl-4-thiohistidine, (2S)-2-(dimethylamino)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid, L-ovothiol C, (S)-2-(dimethylamino)-3-(4-mercapto-1-methyl-1H-imidazol-5-yl)propanoic acid, SCHEMBL10426662, CHEBI:83415, DTXSID40909563, N,N,3-Trimethyl-5-sulfanylhistidine, AKOS040753397, N,N,3-trimethyl-5-sulfanyl-L-histidine, DA-76498, L-Histidine, 5-mercapto-N,N,3-trimethyl-, Q27156251 |
|---|---|
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(dimethylamino)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C9H15N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONAWDGXCZMVYMN-ZETCQYMHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.034 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.394 |
| Compound Name | Ovothiol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.088 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 229.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.09775766666666669 |
| Inchi | InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1 |
| Smiles | CN1C=NC(=C1C[C@@H](C(=O)O)N(C)C)S |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients