CHEBI:226129 - Irijimaside A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Irijimaside A
ChEBI ID CHEBI:226129
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H52O10
Net Charge 0
Average Mass 608.769
Monoisotopic Mass 608.35605
InChI InChI=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
InChIKey JCLQPEUFPXPOSV-BEIRGMQJSA-N
SMILES O=C1O[C@H](/C=C/C=C/CCC=C)CC(=C[C@@H](OC)C[C@@H]2O[C@@]([C@@H]1C)(O)C[C@H](O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3OC)OC)C)[C@@H]2C)C
Metabolite of Species Details
Okeania (NCBI:txid1458928) See: PubMed
ChEBI Ontology
Outgoing 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