CHEBI:211903 - Carbamidocyclophane R

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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 R
ChEBI ID CHEBI:211903
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H56BrNO7
Net Charge 0
Average Mass 706.759
Monoisotopic Mass 705.32402
InChI InChI=1S/C37H56BrNO7/c1-4-5-14-25-15-8-6-12-23(2)35(44)27-19-29(40)34(30(41)20-27)26(17-10-11-18-38)16-9-7-13-24(3)36(46-37(39)45)28-21-31(42)33(25)32(43)22-28/h19-26,35-36,40-44H,4-18H2,1-3H3,(H2,39,45)/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKey ABRCNJSDUYUPRX-YXTQZPCGSA-N
SMILES BrCCCC[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 R (CHEBI:211903) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,13R,14S,19S)-8-(4-bromobutyl)-19-butyl-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
78439218 ChemSpider
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