CHEBI:211910 - Carbamidocyclophane S

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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 S
ChEBI ID CHEBI:211910
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H55Br2NO7
Net Charge 0
Average Mass 785.655
Monoisotopic Mass 783.23453
InChI InChI=1S/C37H55Br2NO7/c1-4-5-13-24-14-8-6-11-22(2)35(45)26-18-28(41)34(29(42)19-26)25(16-10-17-32(38)39)15-9-7-12-23(3)36(47-37(40)46)27-20-30(43)33(24)31(44)21-27/h18-25,32,35-36,41-45H,4-17H2,1-3H3,(H2,40,46)/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKey LVFPFIWBRYXLNE-CCNIBDGSSA-N
SMILES BrC(Br)CCC[C@@H]1C2=C(O)C=C([C@H](O)[C@H](CCCC[C@H](CCCC)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 S (CHEBI:211910) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19S)-19-butyl-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
78439219 ChemSpider
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