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CHEBI:138202 - (13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid

ChEBI IDCHEBI:138202
ChEBI Name(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid
Stars
ASCII Name(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
DefinitionA docosanoid that is (14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage.
Last Modified8 March 2018
SubmitterSteve
DownloadsMolfile
FormulaC32H47N3O9S
Net Charge0
Average Mass649.807
Monoisotopic Mass649.30330
SMILESCC/C=C\C/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1
InChIKeyNWYKIASJHFGEAN-CPMAONNBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (27791009)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) has role human metabolite (CHEBI:77746)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is a docosanoid (CHEBI:131863)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is a glutathione conjugate (CHEBI:24335)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is a organic sulfide (CHEBI:16385)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is a secondary alcohol (CHEBI:35681)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is a tricarboxylic acid (CHEBI:27093)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202) is conjugate acid of (13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−) (CHEBI:137407)
Incoming Relation(s)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−) (CHEBI:137407) is conjugate base of (13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138202)
IUPAC Name 
L-γ-glutamyl-S-[(3Z,6Z,9S ,10R,11E,13E,15Z,18Z)-21-carboxy-9-hydroxyhenicosa-3,6,11,13,15,18-hexaen-10-yl]-L-cysteinylglycine
Synonym  Source
MCTR1ChEBI
Registry NumbersSources
Reaxys:28337237Reaxys
Citations