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CHEBI:138206 - (13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid

ChEBI IDCHEBI:138206
ChEBI Name(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid
Stars
ASCII Name(13R)-S-cysteinylglycinyl-(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 cysteinylglycinyl group is attached at position 13R via a sulfide linkage.
Last Modified16 August 2017
SubmitterSteve
DownloadsMolfile
FormulaC27H40N2O6S
Net Charge0
Average Mass520.692
Monoisotopic Mass520.26071
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](N)C(=O)NCC(=O)O
InChIInChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1
InChIKeyCPBQPRBQBDLLLA-VZUSUAOUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (27791009)
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) has role human metabolite (CHEBI:77746)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is a dicarboxylic acid (CHEBI:35692)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is a dipeptide (CHEBI:46761)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is a docosanoid (CHEBI:131863)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is a organic sulfide (CHEBI:16385)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is a secondary alcohol (CHEBI:35681)
(13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206) is conjugate acid of (13R)-glycinylcystein-S-yl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−) (CHEBI:137408)
Incoming Relation(s)
(13R)-glycinylcystein-S-yl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoate(1−) (CHEBI:137408) is conjugate base of (13R)-S-cysteinylglycinyl-(14S )-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z )-docosahexaenoic acid (CHEBI:138206)
IUPAC Name 
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
MCTR2ChEBI
Registry NumbersSources
Reaxys:28337234Reaxys
Citations