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Details

Stereochemistry ABSOLUTE
Molecular Formula C9H15N3O2S
Molecular Weight 229.299
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ERGOTHIONEINE

SMILES

C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O

InChI

InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N
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

HIDE SMILES / InChI

Molecular Formula C9H15N3O2S
Molecular Weight 229.299
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:43:50 UTC 2023
Edited
by admin
on Fri Dec 15 15:43:50 UTC 2023
Record UNII
BDZ3DQM98W
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ERGOTHIONEINE
INCI   MI  
INCI  
Official Name English
ERGOTHIONINE
Common Name English
THIASINE
Common Name English
SYMPECTOTHION
Common Name English
L-Ergothioneine
Common Name English
ERGOTHIONEINE [INCI]
Common Name English
THIONEINE
Common Name English
(.ALPHA.S)-.ALPHA.-CARBOXY-2,3-DIHYDRO-N,N,N-TRIMETHYL-2-THIOXO-1H-IMIDAZOLE-4-ETHANAMINIUM INNER SALT
Common Name English
L(+)-ERGOTHIONEINE
Common Name English
ERGOTHIONEINE [MI]
Common Name English
NSC-7175
Code English
Classification Tree Code System Code
DSLD 4323 (Number of products:1)
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
FDA ORPHAN DRUG 918722
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
Code System Code Type Description
EPA CompTox
DTXSID901020082
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
CAS
497-30-3
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
CHEBI
4828
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
NSC
7175
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
GRAS Notification (GRN No.)
734
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
FDA UNII
BDZ3DQM98W
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
ECHA (EC/EINECS)
207-843-5
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
MERCK INDEX
m4990
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY Merck Index
DAILYMED
BDZ3DQM98W
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
RXCUI
1314350
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY RxNorm
CHEBI
134344
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
MESH
D004880
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
CHEBI
82707
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
SMS_ID
300000022775
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
WIKIPEDIA
ERGOTHIONEINE
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
PUBCHEM
5351619
Created by admin on Fri Dec 15 15:43:50 UTC 2023 , Edited by admin on Fri Dec 15 15:43:50 UTC 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TRANSPORTER -> INHIBITOR