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(Q72471043)
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English
L-(+)-Ergothioneine
chemical compound
(S)-alpha-Carboxy-N,N,N-trimethyl-2-mercapto-1H-imidazole-4-ethanaminium inner salt
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
229.08849772
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
ergothioneine
1 reference
based on heuristic
inferred from InChI
chemical formula
C₉H₁₅N₃O₂S
0 references
canonical SMILES
C[N+](C)(C)C(Cc1cnc([S-])[nH]1)C(=O)O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[N+](C)(C)[C@@H](Cc1cnc([S-])[nH]1)C(=O)O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
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
0 references
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
1 reference
based on heuristic
inferred from InChI
CAS Registry Number
58511-63-0
0 references
PubChem CID
5351619
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
57509571
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
ChEBI ID
4828
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
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
82707
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
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
SureChEMBL ID
SCHEMBL9985141
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
SCHEMBL188141
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
SCHEMBL188140
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
DSSTox substance ID
DTXSID901020082
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
DrugBank ID
DB17614
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
Human Metabolome Database ID
HMDB0003045
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
KNApSAcK ID
C00053098
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
UNII
BDZ3DQM98W
1 reference
matched by identifier from
InChIKey
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-N
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