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CHEBI:193919 - 4-Hydroxy-17beta-estradiol-2-S-glutathione

ChEBI IDCHEBI:193919
ChEBI Name4-Hydroxy-17beta-estradiol-2-S-glutathione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39N3O9S
Net Charge0
Average Mass593.699
Monoisotopic Mass593.24070
SMILES[H][C@]12CCc3c(cc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c(O)c3O)[C@]1([H])CC[C@]1(C)[C@@H](O)CC[C@]21[H]
InChIInChI=1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1
InChIKeyARFSXJIGVSWGDY-AGFNSGRBSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-Hydroxy-17beta-estradiol-2-S-glutathione (CHEBI:193919) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[[(8S,9R,13S,14R,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulanyl]propan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0060139HMDB
35031697ChemSpider