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CHEBI:185716 - S-(9-hydroxy-PGA1)-glutathione

ChEBI IDCHEBI:185716
ChEBI NameS-(9-hydroxy-PGA1)-glutathione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H51N3O10S
Net Charge0
Average Mass645.816
Monoisotopic Mass645.32952
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)CC(O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1
InChIKeyNQVXHXBSCJHHMO-LJAYPFBRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
S-(9-hydroxy-PGA1)-glutathione (CHEBI:185716) is a oligopeptide (CHEBI:25676)
IUPAC Name 
7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulanyl-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
Manual XrefsDatabases
HMDB0013059HMDB
35032568ChemSpider