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CHEBI:231094 - (1R,4E,5'R,6R,6'R,7S,8S,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

ChEBI IDCHEBI:231094
ChEBI Name(1R,4E,5'R,6R,6'R,7S,8S,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H72O11
Net Charge0
Average Mass777.049
Monoisotopic Mass776.50746
SMILESCCC1/C=C\C=C\CC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)/C=C/C(=O)OC2CC3(CCC(C)C(CC(C)O)O3)OC(CC1)C2C
InChIInChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14-,20-17+
InChIKeyLVWVMRBMGDJZLM-CNBDRNBVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
(1R,4E,5'R,6R,6'R,7S,8S,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (CHEBI:231094) is a macrolide (CHEBI:25106)
IUPAC Name 
(4E,18E,20Z)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione