CHEBI:138209 - (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
ChEBI ID CHEBI:138209
ChEBI ASCII Name (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
Definition A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C25H37NO5S
Net Charge 0
Average Mass 463.632
Monoisotopic Mass 463.23924
InChI InChI=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)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-N
SMILES N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) has role human metabolite (CHEBI:77746)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is a S-substituted L-cysteine (CHEBI:47910)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is a dicarboxylic acid (CHEBI:35692)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is a docosanoid (CHEBI:131863)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is a organic sulfide (CHEBI:16385)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is a secondary alcohol (CHEBI:35681)
(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209) is conjugate acid of (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1−) (CHEBI:137410)
Incoming (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1−) (CHEBI:137410) is conjugate base of (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid (CHEBI:138209)
IUPAC Name
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
Synonym Source
MCTR3 ChEBI
Registry Number Type Source
28337235 Reaxys Registry Number Reaxys
Citations
Last Modified
16 August 2017