EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187383 - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

ChEBI IDCHEBI:187383
ChEBI NameS-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H49N3O10S
Net Charge0
Average Mass643.800
Monoisotopic Mass643.31387
SMILESCCCCC[C@H](O)C/C=C1/C(O)CC(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-25,34-35H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,24?,25?/m0/s1
InChIKeyQZWLKAYYUQXKSI-KBQILROESA-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-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione (CHEBI:187383) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(Z)-7-[(1S,2E)-5-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulanyl-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid
Manual XrefsDatabases
HMDB0013056HMDB
35032566ChemSpider