CHEBI:209738 - JBIR-101

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 JBIR-101
ChEBI ID CHEBI:209738
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O16
Net Charge 0
Average Mass 524.428
Monoisotopic Mass 524.13773
InChI InChI=1S/C20H28O16/c21-9-1-3-11(23)35-17-15(27)14(26)8(34-19(17)29)6-32-10(22)2-4-12(24)36-18-16(28)13(25)7(5-31-9)33-20(18)30/h7-8,13-20,25-30H,1-6H2/t7-,8-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKey OMSIYKJUGUSRKO-PFECAXNHSA-N
SMILES O=C1O[C@H]2[C@H](O[C@H](COC(=O)CCC(=O)O[C@H]3[C@H](O[C@H](COC(CC1)=O)[C@@H](O)[C@@H]3O)O)[C@H]([C@@H]2O)O)O
Metabolite of Species Details
Promicromonospora (NCBI:txid43676) See: PubMed
ChEBI Ontology
Outgoing JBIR-101 (CHEBI:209738) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,9R,11S,12R,20R,22S,23S,24S,25S,26S)-11,22,23,24,25,26-hexahydroxy-2,7,10,13,18,21-hexaoxatricyclo[18.2.2.29,12]hexacosane-3,6,14,17-tetrone
Manual Xref Database
28289259 ChemSpider
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