CHEBI:230921 - Beloranib

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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 Beloranib
ChEBI ID CHEBI:230921
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H41NO6
Net Charge 0
Average Mass 499.648
Monoisotopic Mass 499.29339
InChI InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
InChIKey ZEZFKUBILQRZCK-MJSCXXSSSA-N
SMILES O1[C@]([C@@H]2[C@]3(OC3)CC[C@@H](OC(=O)/C=C/C4=CC=C(OCCN(C)C)C=C4)[C@H]2OC)([C@H]1CC=C(C)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Beloranib (CHEBI:230921) is a cinnamate ester (CHEBI:36087)
IUPAC Name
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
Manual Xrefs Databases
5293699 ChemSpider
DB12671 KEGG DRUG
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