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CHEBI:210208 - Cylindrocyclophane A2

ChEBI IDCHEBI:210208
ChEBI NameCylindrocyclophane A2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54Cl2O6
Net Charge0
Average Mass653.728
Monoisotopic Mass652.32974
SMILESCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(O)c2)[C@@H](CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKeyLERNCFONJSWYRR-CCNIBDGSSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane A2 (CHEBI:210208) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8S,13R,14S,19R)-8-butyl-19-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol
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