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CHEBI:200348 - Cylindrocyclophane C1

ChEBI IDCHEBI:200348
ChEBI NameCylindrocyclophane C1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H55ClO5
Net Charge0
Average Mass603.284
Monoisotopic Mass602.37380
SMILESCCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(O)c2)[C@@H](CCCCCl)CCCC[C@H](C)[C@@H](O)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H55ClO5/c1-4-5-14-27-15-8-6-12-24(2)19-26-20-30(38)34(31(39)21-26)28(17-10-11-18-37)16-9-7-13-25(3)36(42)29-22-32(40)35(27)33(41)23-29/h20-25,27-28,36,38-42H,4-19H2,1-3H3/t24-,25-,27-,28+,36+/m0/s1
InChIKeyADIDLTWFZOYUMC-OECKDMSPSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane C1 (CHEBI:200348) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,14S,19S)-19-butyl-8-(4-chlorobutyl)-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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27025068ChemSpider