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CHEBI:137410 - (13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−)

ChEBI IDCHEBI:137410
ChEBI Name(13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−)
Stars
ASCII Name(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-)
DefinitionA docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha -amino group of (13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid; major species at pH 7.3.
Last Modified17 August 2017
Submitternhn
DownloadsMolfile
FormulaC25H36NO5S
Net Charge-1
Average Mass462.632
Monoisotopic Mass462.23197
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]([NH3+])C(=O)[O-]
InChIInChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
InChIKeyGIIVKOKEBBFSDI-AIYHDIOKSA-M
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606) - PubMed (27791009)
ChEBI Ontology
Outgoing Relation(s)
(13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−) (CHEBI:137410) is a docosanoid anion (CHEBI:131864)
(13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−) (CHEBI:137410) is conjugate base of (13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138209)
Incoming Relation(s)
(13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138209) is conjugate acid of (13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−) (CHEBI:137410)
IUPAC Name 
(4Z,7Z,9E,11E,13R,14S,16 Z,19Z )-13-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoate
Synonym  Source
MCTR3(1−)SUBMITTER
UniProt Name  Source
(13R)-S-cysteinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoateUniProt
Citations