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CHEBI:217437 - Roseolide A

ChEBI IDCHEBI:217437
ChEBI NameRoseolide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H60O10
Net Charge0
Average Mass724.932
Monoisotopic Mass724.41865
SMILESC=C1CC[C@H]2[C@@]3(C)CCC[C@]2(C)[C@H]1CO[C@H]([C@@H]1CCOC1=O)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CO[C@H]([C@@H]4CCOC4=O)C(=O)OC3)C(=C)CC[C@@H]12
InChIInChI=1S/C42H60O10/c1-25-9-11-31-39(3)15-7-17-41(31,5)29(25)21-49-33(27-13-19-47-35(27)43)37(45)52-24-40(4)16-8-18-42(6)30(26(2)10-12-32(40)42)22-50-34(38(46)51-23-39)28-14-20-48-36(28)44/h27-34H,1-2,7-24H2,3-6H3/t27-,28-,29-,30-,31-,32-,33+,34+,39-,40-,41+,42+/m0/s1
InChIKeyLLNCGQZLFNYPSF-KFNYSWBKSA-N
ChEBI Ontology
Outgoing Relation(s)
Roseolide A (CHEBI:217437) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.05,32.012,17.016,21]dotriacontane-8,24-dione
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78438137ChemSpider