IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameL-(+)-ErgothioneineIUPAC Name(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoateMolecular StructureCAS Registry Number 497-30-3EINECS Number207-843-5MDL NumberMFCD00167474Beilstein Registry Number105692SynonymsERGOTHIONEINEL-(+)-Ergothioneine497-30-3L-ErgothioneineSympectothionErgothioninel-ThioneineThiolhistidine-betaineThioneine(S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoateBDZ3DQM98W58511-63-0L(+)-ErgothioneineThiasine(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate(S)-(1-Carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxideUNII-BDZ3DQM98WerythrothioneineL-Ergothionineergothioneine thiolergothioneine thioneNSC 7175thiolhistidinebetaineEINECS 207-843-5MFCD00167474Ergothioneine L-(+)ergothioneine thione formAI3-23492ERGOTHIONEINE ergothioneine (thione form)ERGOTHIONEINE SCHEMBL188140CHEBI:4828SCHEMBL9985141CHEBI:82707DTXSID901020082HMS2089D042-mercaptohistidine trimethylbetaineHY-N1914CCG-2079081H-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)-CS-0018211D83035AB01275464-01Molecular FormulaC9H15N3O2SMolecular Weight229.30InChIInChI=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/s1InChI KeySSISHJJTAXXQAX-ZETCQYMHSA-NCanonical SMILESC(C)(C)C(CC1=CNC(=S)N1)C(=O)
Physical Data
AppearanceWhite to light yellow
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Spectrum1HD2OSpin-spin coupling constantsD2O
Route of Synthesis (ROS)
Route of Synthesis (ROS) of L-(+)-Ergothioneine CAS 497-30-3
ConditionsYieldWith hydrogen; triethylamine In ethanol; water at 110℃; under 30003 Torr; for 24h; Autoclave;
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (100%): May cause respiratory irritation Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationClass 6.1; Packaging Group: II; UN Number: 2671HS CodeStoragePreserve in tight containers， Store at a temperature - 20土5℃Shelf Life2 years
DruglikenessLipinski rules componentMolecular Weight229.303logP-0.918HBA4HBD1Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)107.61Rotatable Bond (RotB)4Matching Veber Rules2
Quantitative Results1 of 72Comment (Pharmacological Data)Bioactivities presentReferenceCurrent Patent Assignee: OXIS INTERNATIONAL INC - WO2003/99277, 2003, A12 of 72Comment (Pharmacological Data)Bioactivities presentReferenceFunctional effects of protein sequence polymorphisms in the organic cation/ergothioneine transporter OCTN1 (SLC22A4)3 of 72Comment (Pharmacological Data)Bioactivities present Reference Isolation and determination of histidine and related compounds
Use PatternL-(+)-Ergothioneine CAS#: 497-30-3 is a rare natural chiral amino acid, which has unique cell functions such as scavenging free radicals, detoxification, maintaining DNA biosynthesis, normal cell growth, cellular immunity, anti-radiation, whitening and anti-aging. Physiological protection function. Ergothioneine has broad application prospects in industries such as food, cosmetics, functional food and bio-medicine, and was included in the EU's new resource food list in 2018.
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