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CHEBI:225117 - Cylindrocyclophane C3

ChEBI IDCHEBI:225117
ChEBI NameCylindrocyclophane C3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H53Cl3O5
Net Charge0
Average Mass672.174
Monoisotopic Mass670.29586
SMILESC[C@H]1CCCC[C@H](CCCCCl)c2c(O)cc(cc2O)[C@H](O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)C1
InChIInChI=1S/C36H53Cl3O5/c1-23-10-3-5-12-26(14-7-8-17-37)35-31(42)21-28(22-32(35)43)36(44)24(2)11-4-6-13-27(15-9-16-33(38)39)34-29(40)19-25(18-23)20-30(34)41/h19-24,26-27,33,36,40-44H,3-18H2,1-2H3/t23-,24-,26+,27+,36+/m0/s1
InChIKeyGTLHTVNKXAOYFH-NEYNPXGUSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane C3 (CHEBI:225117) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,14S,19R)-19-(4-chlorobutyl)-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
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