Ergothioneine
PubChem CID: 5351619
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| Compound Synonyms | ERGOTHIONEINE, L-(+)-Ergothioneine, 497-30-3, L-Ergothioneine, Sympectothion, Ergothionine, Thioneine, l-Thioneine, L(+)-Ergothioneine, Thiolhistidine-betaine, Thiasine, erythrothioneine, BDZ3DQM98W, thiolhistidinebetaine, (S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate, NSC 7175, EINECS 207-843-5, MFCD00167474, ERGOTHIONEINE [MI], (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate, AI3-23492, CHEBI:4828, DTXSID901020082, 2-mercaptohistidine trimethylbetaine, (S)-(1-Carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide, 1H-Imidazole-4-ethanaminium, .alpha.-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (.alpha.S)-, 1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (S)-, (2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate, Nalpha,Nalpha,Nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine, 2 Thiol L histidine betaine, (2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate, (S)-[1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethylammonium hydroxide, 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate, (2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate, (.ALPHA.S)-.ALPHA.-CARBOXY-2,3-DIHYDRO-N,N,N-TRIMETHYL-2-THIOXO-1H-IMIDAZOLE-4-ETHANAMINIUM INNER SALT, (alphaS)-alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt, 1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-, 1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (alphaS)-, 1H-Imidazole-4-ethaniminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-, Ammonium, (1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethyl-, hydroxide, inner salt, L-(+)-, NSC-7175, UNII-BDZ3DQM98W, 2-Thiol-L-histidine-betaine, 5-((2S)-2-carboxy-2-(trimethylazaniumyl)ethyl)-1H-imidazole-2-thiolate, 5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazole-2-thiolate, ergothioneine thiol, ergothioneine thione, Ergothioneine L-(+), ergothioneine thione form, ergothioneine (thione form), ERGOTHIONEINE [INCI], SCHEMBL188140, SCHEMBL9985141, CHEMBL5209630, CHEBI:82707, DTXCID901477922, HMS2089D04, HY-N1914, AKOS027325505, CCG-207908, FE22785, (S)-alpha-Carboxy-N,N,N-trimethyl-2-mercapto-1H-imidazole-4-ethanaminium inner salt, DA-64818, CS-0018211, D83035, AB01275464-01, Ergothionine, L-(+)-Ergothioneine, Erythrothioneine, Q614788, (2S)-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate, (a-S)-a-Carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt, 2-Mercaptohistidine betaine, NSC 7175, 1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-(9CI), Ammonium, (1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethyl-, hydroxide, inner salt, L-(+)-(8CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Imidazole alkaloids |
| Deep Smiles | [O-]C=O)[C@@H][N+]C)C)C))Ccc[nH]c=S)[nH]5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | SC1NCCN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9H015 |
| Iupac Name | (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H15N3O2S |
| Scaffold Graph Node Bond Level | S=c1[nH]cc[nH]1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSISHJJTAXXQAX-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | 0.152 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.587 |
| Synonyms | (2S)-3-(2-Mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate, (AlphaS)-alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt, (S)-(1-Carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide, 2-Mercaptohistidine trimethylbetaine, 3-(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate, Ergothioneine thiol, Ergothionine, Erythrothioneine, L-Ergothioneine, L-Thioneine, Sympectothion, Thiolhistidine-betaine, Thiolhistidinebetaine, (2S)-3-(2-Mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoic acid, (AlphaS)-a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt, (AlphaS)-α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt, 3-(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoic acid, 3-(2-Sulphanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate, 3-(2-Sulphanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoic acid, 2 Thiol L histidine betaine, 2-Thiol-L-histidine-betaine, Thioneine, ergothioneine, orgothionenine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C, c=S, c[nH]c |
| Compound Name | Ergothioneine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 229.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.088 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 229.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5719576666666666 |
| Inchi | InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 |
| Smiles | C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-] |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Histidine and derivatives |
| Np Classifier Superclass | Histidine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hevea Brasiliensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all