CHEBI:211922 - Carbamidocyclophane U

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 Carbamidocyclophane U
ChEBI ID CHEBI:211922
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H53Br4NO7
Net Charge 0
Average Mass 943.447
Monoisotopic Mass 939.05556
InChI InChI=1S/C37H53Br4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey IUDYVLGONCYFPN-PLKRWIMUSA-N
SMILES BrC(Br)CCC[C@@H]1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCC[C@H](CCCC(Br)Br)C3=C(C=C([C@@H]([C@H](CCCC1)C)O)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane U (CHEBI:211922) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
Manual Xref Database
78439221 ChemSpider
View more database links