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CHEBI:201330 - Cylindrocyclophane A1

ChEBI IDCHEBI:201330
ChEBI NameCylindrocyclophane A1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H55ClO6
Net Charge0
Average Mass619.283
Monoisotopic Mass618.36872
SMILESCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(O)c2)[C@@H](CCCCCl)CCCC[C@H](C)[C@@H](O)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKeyXZVMPRPAUUDNLD-YXTQZPCGSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane A1 (CHEBI:201330) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8S,13R,14S,19R)-8-butyl-19-(4-chlorobutyl)-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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