CHEBI:211898 - Carbamidocyclophane Q

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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 Q
ChEBI ID CHEBI:211898
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H54Br4N2O8
Net Charge 0
Average Mass 986.472
Monoisotopic Mass 982.06137
InChI InChI=1S/C38H54Br4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey OHWUDMVJYPQYDU-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)OC(=O)N)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane Q (CHEBI:211898) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19R)-13-carbamoyloxy-8,19-bis(4,4-dibromobutyl)-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
78439217 ChemSpider
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