CHEBI:200488 - Carbamidocyclophane B

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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 B
ChEBI ID CHEBI:200488
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H55Cl3N2O8
Net Charge 0
Average Mass 774.210
Monoisotopic Mass 772.30240
InChI InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24?,25?,35+,36+/m0/s1
InChIKey PXEFELGJKKNAPC-BSSQUUOISA-N
SMILES ClC(Cl)CCCC1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCCC(CCCCCl)C3=C(C=C([C@@H]([C@H](CCCC1)C)OC(=O)N)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane B (CHEBI:200488) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,13R,14S)-13-carbamoyloxy-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-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
17214516 ChemSpider
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