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CHEBI:230220 - CE(LTE4)

ChEBI IDCHEBI:230220
ChEBI NameCE(LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H81NO5S
Net Charge0
Average Mass808.267
Monoisotopic Mass807.58355
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C50H81NO5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-46(45(52)23-20-25-47(53)54)57-35-44(51)48(55)56-39-30-32-49(5)38(34-39)26-27-40-42-29-28-41(37(4)22-19-21-36(2)3)50(42,6)33-31-43(40)49/h11-12,14-18,24,26,36-37,39-46,52H,7-10,13,19-23,25,27-35,51H2,1-6H3,(H,53,54)/b12-11-,15-14-,17-16+,24-18+/t37-,39+,40+,41-,42+,43+,44+,45+,46-,49+,50-/m1/s1
InChIKeyIFOMRXFATJOGED-RPXHORJASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CE(LTE4) (CHEBI:230220) is a cholesteryl ester (CHEBI:17002)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0290218HMDB