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CHEBI:222012 - Cylindrocyclophane B4

ChEBI IDCHEBI:222012
ChEBI NameCylindrocyclophane B4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52Br4O6
Net Charge0
Average Mass900.422
Monoisotopic Mass896.04974
SMILESC[C@H]1CCCC[C@H](CCCC(Br)Br)c2c(O)cc(cc2O)[C@H](O)[C@@H](C)CCCC[C@H](CCCC(Br)Br)c2c(O)cc(cc2O)[C@@H]1O
InChIInChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKeyOAOGUBBGJGDGQT-PLKRWIMUSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (20825206)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane B4 (CHEBI:222012) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-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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