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CHEBI:185933 - Leukotriene C4-d5

Default Structure
ChEBI IDCHEBI:185933
ChEBI NameLeukotriene C4-d5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42D5N3O9S
Net Charge0
Average Mass630.816
Monoisotopic Mass630.33468
SMILES[2H]C([2H])([2H])C([2H])([2H])CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/i1D3,2D2
InChIKeyGWNVDXQDILPJIG-IHTYDPOPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Leukotriene C4-d5 (CHEBI:185933) is a hydroxy fatty acid (CHEBI:24654)
Leukotriene C4-d5 (CHEBI:185933) is a polyunsaturated fatty acid (CHEBI:26208)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulanyl-19,19,20,20,20-pentadeuterio-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
29763686ChemSpider