Ovothiol A
PubChem CID: 130131
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| Compound Synonyms | Ovothiol A, 108418-13-9, L-Ovothiol A, 1-N-Methyl-4-mercaptohistidine, BJK39KC2PD, (S)-2-amino-3-(4-mercapto-1-methyl-1H-imidazol-5-yl)propanoic acid, 5-mercapto-3-methyl-L-histidine, (2S)-2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid, L-Histidine, 5-mercapto-3-methyl-, 5-mercapto-3-methylhistidine, starbld0008245, UNII-BJK39KC2PD, 3-Methyl-5-sulfanylhistidine, SCHEMBL10425786, CHEBI:83318, 3-methyl-5-sulfanyl-L-histidine, DTXSID90910720, AKOS040753396, U23, Q18358912 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.8 |
| Molecular Formula | C7H11N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWKKYVJREGXHFO-BYPYZUCNSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.5 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.017 |
| Compound Name | Ovothiol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 201.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 201.057 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 201.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5896284153846151 |
| Inchi | InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1 |
| Smiles | CN1C=NC(=C1C[C@@H](C(=O)O)N)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