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CHEBI:226129 - Irijimaside A

ChEBI IDCHEBI:226129
ChEBI NameIrijimaside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O10
Net Charge0
Average Mass608.769
Monoisotopic Mass608.35605
SMILESC=CCC/C=C/C=C/[C@@H]1C/C(C)=C/[C@@H](OC)C[C@@H]2O[C@@](O)(C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]3OC)[C@@H]2C)[C@H](C)C(=O)O1
InChIInChI=1S/C33H52O10/c1-9-10-11-12-13-14-15-24-16-20(2)17-25(37-6)18-26-21(3)27(19-33(36,43-26)22(4)31(35)41-24)42-32-30(39-8)29(38-7)28(34)23(5)40-32/h9,12-15,17,21-30,32,34,36H,1,10-11,16,18-19H2,2-8H3/b13-12+,15-14+,20-17+/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30-,32+,33+/m1/s1
InChIKeyJCLQPEUFPXPOSV-BEIRGMQJSA-N
Species of MetaboliteComponentSourceComments
Okeania (ncbitaxon:1458928) - PubMed (32267694)
ChEBI Ontology
Outgoing Relation(s)
Irijimaside A (CHEBI:226129) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,2S,5S,7E,9S,11S,12S,13S)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one