CHEBI:221619 - JBIR-100

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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-100
ChEBI ID CHEBI:221619
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H60O11
Net Charge 0
Average Mass 704.898
Monoisotopic Mass 704.41356
InChI InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,26-19+
InChIKey PQLOHEMXTLVMFP-NOUMOCAESA-N
SMILES O=C1OC(C(OC)C=CC=C(CC(C(C(C=C(C=C1C)C)C)O)C)C)C(C(O)C(C2(OC(C(C)C(C2)OC(=O)/C=C/C(=O)O)C(C)C)O)C)C
Metabolite of Species Details
Streptomycesspecies RI18 (NCBI:txid1894972) See: PubMed
ChEBI Ontology
Outgoing JBIR-100 (CHEBI:221619) is a macrolide (CHEBI:25106)
IUPAC Name
(E)-4-[2-hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
Manual Xref Database
8007334 ChemSpider
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