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S-(hercyn-2-yl)-L-cysteine S-oxide

MNXM145810 is deprecated and replaced by MNXM1100503
PropertiesImage
MNX_IDMNXM1100503 Image of MNXM1100503
referencechebi:82706
formulaC12H20N4O5S
global charge0
mol weight332.382
InChIKeyCSTNDZVKJNPMIG-PTZMPWRZSA-N
InChIInChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1
SMILESC[N+](C)(C)[C@@H](CC1=CNC(S(=O)C[C@H]([NH3+])C(=O)[O-])=N1)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 Image of MNXM1100503
SMILES (mnx)[CH3:1][N+:16]([CH3:2])([CH3:3])[C@@H:9]([CH2:4][C:7]1=[CH:5][N:14]=[C:12]([S:22]([CH2:6][C@@H:8]([C:10](=[O:17])[OH:18])[NH2:13])=[O:21])[NH:15]1)[C:11](=[O:19])[O-:20]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:82706
chebi:82706
CSTNDZVKJNPMIG-PTZMPWRZSA-N 		S-(hercyn-2-yl)-L-cysteine S-oxide
(2R)-2-azaniumyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoate
hercynylcysteine sulfoxide zwitterion

kegg.compound:C20994
keggC:C20994
CSTNDZVKJNPMIG-PTZMPWRZSA-O 		S-(Hercyn-2-yl)-L-cysteine S-oxide

sabiork.compound:31692
sabiorkM:31692
CSTNDZVKJNPMIG-PTZMPWRZSA-N 		S-(Hercyn-2-yl)-L-cysteine S-oxide
Hercynylcysteine sulfoxide
S-(beta-Amino-beta-carboxyethyl)ergothioneine

metacyc.compound:CPD-15277
metacycM:CPD-15277
seed.compound:cpd32379
seedM:cpd32379
CSTNDZVKJNPMIG-PTZMPWRZSA-N 		S-(hercyn-2-yl)-L-cysteine S-oxide
hercynylcysteine S-oxide
hercynylcysteine sulfoxide

CHEBI:79057
chebi:79057
CSTNDZVKJNPMIG-PTZMPWRZSA-N 		hercynylcysteine sulfoxide
(2S)-3-(2-{[(2R)-2-amino-2-carboxyethyl]sulfinyl}-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

keggC:M_C20994
seedM:M_cpd32379 		secondary/obsolete/fantasy identifier