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CHEBI:144398 - Hoffmanniolide

Default Structure
ChEBI IDCHEBI:144398
ChEBI NameHoffmanniolide
Stars
Submittermwilliams
DownloadsMolfile
FormulaC42H70O17S
Net Charge0
Average Mass879.072
Monoisotopic Mass878.43337
SMILESC=C(C/C(C)=C/C(O)CC(C)CC1CC/C=C\CCCC(O)/C=C/CCC(O)C(O)/C=C/C(=O)O1)CC(O)C(O)C[C@H]1O[C@@H](CC(O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H70O17S/c1-26(19-27(2)23-35(49)36(50)25-37-40(52)41(53)42(59-60(54,55)56)38(58-37)24-30(45)17-18-43)20-31(46)21-28(3)22-32-13-8-6-4-5-7-11-29(44)12-9-10-14-33(47)34(48)15-16-39(51)57-32/h4,6,9,12,15-16,20,28-38,40-50,52-53H,2,5,7-8,10-11,13-14,17-19,21-25H2,1,3H3,(H,54,55,56)/b6-4-,12-9+,16-15+,26-20+/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,40-,41-,42+/m1/s1
InChIKeyZLGBCMITYMUWJS-LCSHLLEJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS586) Strain: BALB/c [EFO:0000602]
ChEBI Ontology
Outgoing Relation(s)
Hoffmanniolide (CHEBI:144398) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3R,4R,5S,6R)-2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[(E)-2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-[(5Z,11E,17E)-10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl]dodec-7-enyl]oxan-3-yl] hydrogen sulate
Manual XrefsDatabases
C20008KEGG COMPOUND