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CHEBI:185757 - S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione

Default Structure
ChEBI IDCHEBI:185757
ChEBI NameS-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H51N3O10S
Net Charge0
Average Mass645.816
Monoisotopic Mass645.32952
SMILESCCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]1C(O)CC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C30H51N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-24,28,34-35H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,23?,24?,28+/m0/s1
InChIKeyBVYNXGKKWADCHD-RXULBTIMSA-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-hydroxy-9-deoxy-delta12-PGD2)-glutathione (CHEBI:185757) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(Z)-7-[(1R,2R)-2-[(3S)-1-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulanyl-3-hydroxyoctyl]-3-hydroxycyclopentyl]hept-5-enoic acid
Manual XrefsDatabases
35032565ChemSpider
HMDB0013055HMDB