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CHEBI:212168 - Cylindrocyclophane C4

ChEBI IDCHEBI:212168
ChEBI NameCylindrocyclophane C4
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52Cl4O5
Net Charge0
Average Mass706.619
Monoisotopic Mass704.25689
SMILESC[C@H]1CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@H](O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)C1
InChIInChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3/t22-,23-,25+,26+,36+/m0/s1
InChIKeyWKPXZZKUCLAECJ-KFCUGCEISA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane C4 (CHEBI:212168) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,14S,19R)-8,19-bis(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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25055177ChemSpider