CHEBI:211917 - Carbamidocyclophane T

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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 T
ChEBI ID CHEBI:211917
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H54Br3NO7
Net Charge 0
Average Mass 864.551
Monoisotopic Mass 861.14504
InChI InChI=1S/C37H54Br3NO7/c1-22-10-3-5-12-24(14-7-8-17-38)33-30(44)20-27(21-31(33)45)36(48-37(41)47)23(2)11-4-6-13-25(15-9-16-32(39)40)34-28(42)18-26(35(22)46)19-29(34)43/h18-25,32,35-36,42-46H,3-17H2,1-2H3,(H2,41,47)/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKey RSYMSFYFRRTHOX-IULTZZOBSA-N
SMILES BrC(Br)CCC[C@@H]1C2=C(O)C=C([C@H](O)[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 T (CHEBI:211917) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19R)-19-(4-bromobutyl)-8-(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
78439220 ChemSpider
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