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CHEBI:226133 - Irijimaside B

ChEBI IDCHEBI:226133
ChEBI NameIrijimaside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O10
Net Charge0
Average Mass594.742
Monoisotopic Mass594.34040
SMILESC=CCC/C=C/C=C/[C@@H]1C/C(C)=C/[C@@H](OC)C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]3OC)C[C@](O)(O2)[C@H](C)C(=O)O1
InChIInChI=1S/C32H50O10/c1-8-9-10-11-12-13-14-23-15-20(2)16-24(36-5)17-25-18-26(19-32(35,42-25)21(3)30(34)40-23)41-31-29(38-7)28(37-6)27(33)22(4)39-31/h8,11-14,16,21-29,31,33,35H,1,9-10,15,17-19H2,2-7H3/b12-11+,14-13+,20-16+/t21-,22+,23-,24-,25+,26-,27+,28-,29-,31+,32+/m1/s1
InChIKeyRFFGHCDHXNDYHW-FZYCGIPPSA-N
Species of MetaboliteComponentSourceComments
Okeania (ncbitaxon:1458928) - PubMed (32267694)
ChEBI Ontology
Outgoing Relation(s)
Irijimaside B (CHEBI:226133) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,2S,5S,7E,9S,11R,13R)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7-dimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one