EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230403 - Cer(d17:1/LTE4)

ChEBI IDCHEBI:230403
ChEBI NameCer(d17:1/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H70N2O6S
Net Charge0
Average Mass707.075
Monoisotopic Mass706.49546
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C40H70N2O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-36(44)35(32-43)42-40(48)34(41)33-49-38(37(45)29-27-31-39(46)47)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24-26,28,30,34-38,43-45H,3-11,13,15-17,19,21,23,27,29,31-33,41H2,1-2H3,(H,42,48)(H,46,47)/b14-12-,20-18-,24-22+,28-25+,30-26+/t34-,35-,36+,37-,38+/m0/s1
InChIKeyHCHPJRWDAXBWHL-DDCHMOMFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Cer(d17:1/LTE4) (CHEBI:230403) is a hydroxy fatty acid (CHEBI:24654)
Cer(d17:1/LTE4) (CHEBI:230403) is a polyunsaturated fatty acid (CHEBI:26208)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0289906HMDB