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ergothioneine (thione form)

MNXM723056 is deprecated and here replaced by MNXM1092957
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1092957 Image of MNXM1092957
referencechebi:82707
formulaC9H15N3O2S
global charge0
mol weight229.305
InChIKeySSISHJJTAXXQAX-ZETCQYMHSA-N
InChIInChI=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
SMILESC[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM1092957
SMILES (mnx)[CH3:1][N+:12]([CH3:2])([CH3:3])[C@@H:7]([CH2:4][C:6]1=[CH:5][N:10]=[C:9]([S-:15])[NH:11]1)[C:8](=[O:13])[OH:14]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:82707
chebi:82707
SSISHJJTAXXQAX-ZETCQYMHSA-N 		ergothioneine (thione form)
(2S)-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
ergothioneine
ergothioneine thione form

bigg.metabolite:ergoth
biggM:ergoth
sabiork.compound:7990
sabiorkM:7990
kegg.compound:C05570
keggC:C05570
SSISHJJTAXXQAX-ZETCQYMHSA-N
SSISHJJTAXXQAX-ZETCQYMHSA-O 		Ergothioneine
hmdb:HMDB0003045
SSISHJJTAXXQAX-ZETCQYMHSA-N 		Ergothioneine
(2S)-3-(2-Mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
(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)-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 Thiol L histidine betaine
2-Mercaptohistidine trimethylbetaine
2-Thiol-L-histidine-betaine
3-(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate
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
Ergothioneine thiol
Ergothionine
Erythrothioneine
L-Ergothioneine
L-Thioneine
Sympectothion
Thiolhistidine-betaine
Thiolhistidinebetaine
Thioneine
ergothioneine
{5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanide

seed.compound:cpd03301
seedM:cpd03301
SSISHJJTAXXQAX-ZETCQYMHSA-O 		Ergothioneine
Nalpha,Nalpha,Nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine
ergothioneine

metacyc.compound:Ergothioneine-Thione
metacycM:Ergothioneine-Thione
seed.compound:cpd35680
seedM:cpd35680
SSISHJJTAXXQAX-ZETCQYMHSA-N 		ergothioneine (thione form)

reactome:R-ALL-549260
reactomeM:R-ALL-549260
reactome:R-ALL-549261
reactomeM:R-ALL-549261
CHEBI:4828
chebi:4828
SSISHJJTAXXQAX-ZETCQYMHSA-N 		ergothioneine
(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate
(S)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide
(alphaS)-alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt
2-mercaptohistidine trimethylbetaine
3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate
L-ergothioneine
L-thioneine
ergothionine
erythrothioneine
sympectothion
thiolhistidine-betaine
thiolhistidinebetaine

CHEBI:134344
chebi:134344
SSISHJJTAXXQAX-ZETCQYMHSA-O 		ergothioneine
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-3-ium-4-yl)-2-(trimethylazaniumyl)propanoate
ergothioneine cation
ergothioneine(1+)

metacyc.compound:Ergothioneine
metacycM:Ergothioneine
SSISHJJTAXXQAX-ZETCQYMHSA-N 		ergothioneine
Nalpha,Nalpha,Nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine

hmdb:HMDB03045
biggM:M_ergoth
keggC:M_C05570
seedM:M_cpd03301
seedM:M_cpd35680 		secondary/obsolete/fantasy identifier