U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C9H16N3O2S.Cl
Molecular Weight 265.76
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ERGOTHIONEINE HYDROCHLORIDE

SMILES

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

InChI

InChIKey=DFXLBSRDLIVADK-FJXQXJEOSA-N
InChI=1S/C9H15N3O2S.ClH/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/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

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 12:53:16 UTC 2023
Edited
by admin
on Sat Dec 16 12:53:16 UTC 2023
Record UNII
V688K433V6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ERGOTHIONEINE HYDROCHLORIDE
Common Name English
L-ERGOTHIONINE HYDROCHLORIDE
Common Name English
NSC-118378
Code English
Code System Code Type Description
FDA UNII
V688K433V6
Created by admin on Sat Dec 16 12:53:16 UTC 2023 , Edited by admin on Sat Dec 16 12:53:16 UTC 2023
PRIMARY
CAS
6072-08-8
Created by admin on Sat Dec 16 12:53:16 UTC 2023 , Edited by admin on Sat Dec 16 12:53:16 UTC 2023
PRIMARY
PUBCHEM
3037042
Created by admin on Sat Dec 16 12:53:16 UTC 2023 , Edited by admin on Sat Dec 16 12:53:16 UTC 2023
PRIMARY
NSC
118378
Created by admin on Sat Dec 16 12:53:16 UTC 2023 , Edited by admin on Sat Dec 16 12:53:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY