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CHEBI:211978 - Cylindrocyclophane C2

ChEBI IDCHEBI:211978
ChEBI NameCylindrocyclophane C2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54Cl2O5
Net Charge0
Average Mass637.729
Monoisotopic Mass636.33483
SMILESCCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(O)c2)[C@@H](CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1
InChIKeyNEHSJAVXGQMVJK-JSTSWHIPSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane C2 (CHEBI:211978) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,14S,19S)-19-butyl-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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