CHEBI:221079 - Carbamidocyclophane E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 E
ChEBI ID CHEBI:221079
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H58N2O8
Net Charge 0
Average Mass 670.888
Monoisotopic Mass 670.41932
InChI InChI=1S/C38H58N2O8/c1-5-7-15-25-17-11-9-13-23(3)36(48-38(40)46)28-21-31(43)34(32(44)22-28)26(16-8-6-2)18-12-10-14-24(4)35(47-37(39)45)27-19-29(41)33(25)30(42)20-27/h19-26,35-36,41-44H,5-18H2,1-4H3,(H2,39,45)(H2,40,46)/t23-,24-,25?,26?,35+,36+/m0/s1
InChIKey MMNOSSIKVRRNRZ-MJVHAFATSA-N
SMILES O=C(O[C@H]1C2=CC(O)=C(C(CCCC[C@@H]([C@@H](OC(=O)N)C3=CC(=C(C(CCCC[C@@H]1C)CCCC)C(O)=C3)O)C)CCCC)C(=C2)O)N
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane E (CHEBI:221079) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,13R,14S)-8,19-dibutyl-13-carbamoyloxy-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
17214519 ChemSpider
View more database links