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CHEBI:214532 - Cylindrocyclophane A3

ChEBI IDCHEBI:214532
ChEBI NameCylindrocyclophane A3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H53Cl3O6
Net Charge0
Average Mass688.173
Monoisotopic Mass686.29077
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)[C@@H]1O
InChIInChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKeyLHICTIBASFRESH-IULTZZOBSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane A3 (CHEBI:214532) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,13R,14S,19R)-8-(4-chlorobutyl)-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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25055113ChemSpider