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CHEBI:137407 - (13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−)

ChEBI IDCHEBI:137407
ChEBI Name(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−)
Stars
ASCII Name(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-)
DefinitionA docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha -amino group of (13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid; major species at pH 7.3.
Last Modified16 August 2017
Submitternhn
DownloadsMolfile
FormulaC32H45N3O9S
Net Charge-2
Average Mass647.791
Monoisotopic Mass647.28875
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]([NH3+])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)/p-2/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1
InChIKeyNWYKIASJHFGEAN-CPMAONNBSA-L
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606) - PubMed (27791009)
ChEBI Ontology
Outgoing Relation(s)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−) (CHEBI:137407) is a docosanoid anion (CHEBI:131864)
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(2−) (CHEBI:137407) is a peptide anion (CHEBI:60334)
(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)
Incoming Relation(s)
(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)
IUPAC Name 
(4Z,7Z,9E,11E,13R,14S,16 Z,19Z )-13-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-14-hydroxydocosa-4,7,9,11,16,19-hexaenoate
Synonym  Source
MCTR1(2−)SUBMITTER
UniProt Name  Source
(13R)-S-glutathionyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoateUniProt
Citations