CHEBI:211881 - Carbamidocyclophane N

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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 Carbamidocyclophane N
ChEBI ID CHEBI:211881
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H56Br2N2O8
Net Charge 0
Average Mass 828.680
Monoisotopic Mass 826.24034
InChI InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)/t23-,24-,25+,26+,35+,36+/m0/s1
InChIKey WRARFMLYIOUCLD-LHTGRSOQSA-N
SMILES BrCCCC[C@@H]1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCC[C@H](CCCCBr)C3=C(C=C([C@@H]([C@H](CCCC1)C)OC(=O)N)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane N (CHEBI:211881) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19R)-8,19-bis(4-bromobutyl)-13-carbamoyloxy-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
Manual Xref Database
78439214 ChemSpider
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