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CHEBI:172812 - Licoagrodin

ChEBI IDCHEBI:172812
ChEBI NameLicoagrodin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H44O9
Net Charge0
Average Mass728.838
Monoisotopic Mass728.29853
SMILES[H][C@]12Oc3cc(O)ccc3[C@]3([H])[C@]4([H])C(=O)c5cc(CC=C(C)C)c(O)cc5O[C@]4(c4ccc(O)c(CC=C(C)C)c4)O[C@]13c1ccc(O)c(CC=C(C)C)c1O2
InChIInChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-,43-,44+,45-/m1/s1
InChIKeyIUNNUKJWKPJUCQ-AHJAKLPMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Licoagrodin (CHEBI:172812) is a flavanones (CHEBI:28863)
IUPAC Name 
(1R,9R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one
Manual XrefsDatabases
552790ChemSpider