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CHEBI:219813 - Cylindrocyclophane A

ChEBI IDCHEBI:219813
ChEBI NameCylindrocyclophane A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O6
Net Charge0
Average Mass584.838
Monoisotopic Mass584.40769
SMILESCCCC[C@@H]1CCCC[C@@H](C)[C@H](O)c2cc(O)c(c(O)c2)[C@H](CCCC)CCCC[C@@H](C)[C@H](O)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m1/s1
InChIKeyJCKOOZUMKBNWSJ-ZLCROBAWSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermum licheniforme (ncbitaxon:184932) - DOI (10.1021/ja00166a066)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane A (CHEBI:219813) is a phenols (CHEBI:33853)
IUPAC Name 
(2S,3R,8R,13S,14R,19R)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol