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CHEBI:185105 - 2-hydroxyestrone-4-s-glutathione

ChEBI IDCHEBI:185105
ChEBI Name2-hydroxyestrone-4-s-glutathione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37N3O9S
Net Charge0
Average Mass591.683
Monoisotopic Mass591.22505
SMILESC[C@]12CCC3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c4CCC3C1CCC2=O
InChIInChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1
InChIKeyZKSQMGPMDHYFMB-GEAYSQNSSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-hydroxyestrone-4-s-glutathione (CHEBI:185105) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[[(13S)-2,3-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]sulanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0012624HMDB