L-(+)-[1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethylammonium hydroxide, inner salt, monohydrochloride, dihydrate

SpectraBase Compound ID	AqkdQ0GXm5g
InChI	InChI=1S/C9H15N3O2S.ClH.2H2O/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);1H;2*1H2
InChIKey	KOELBNAURLPTFS-UHFFFAOYSA-N Google Search
Mol Weight	301.789 g/mol
Molecular Formula	C9H20ClN3O4S
Exact Mass	301.086305 g/mol

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SpectraBase Spectrum ID	KUILxZgazP9
Name	L-(+)-[1-CARBOXY-2-(2-MERCAPTOIMIDAZOL-4-YL)ETHYL]TRIMETHYLAMMONIUM HYDROXIDE, INNER SALT, MONOHYDROCHLORIDE, DIHYDRATE
Source of Sample	Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Catalog Number	18385
Copyright	Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C9H20ClN3O4S
InChI	InChI=1S/C9H15N3O2S.ClH.2H2O/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);1H;2*1H2
InChIKey	KOELBNAURLPTFS-UHFFFAOYSA-N
Melting Point	204C (dec.)
Molecular Weight	301.786011
Optical Properties	Optical Rotation= (20C) +90.5 DEG (c=1.6, WATER)
Synonyms	L-(+)-ERGOTHIONEINE, MONOHYDROCHLORIDE, DIHYDRATE ERGOTHIONEINE, MONOHYDROCHLORIDE, DIHYDRATE, L-/PLUS/-, AMMONIUM HYDROXIDE, /1-CARBOXY- 2-/2-MERCAPTOIMIDAZOL-4-YL/ETHYL/TRI- METHYL-, INNER SALT, MONOHYDROCHLORIDE DIHYDRATE, L-/PLUS/-,
Technique	KBr WAFER