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CHEBI:212157 - Merocyclophane A

ChEBI IDCHEBI:212157
ChEBI NameMerocyclophane A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O4
Net Charge0
Average Mass552.840
Monoisotopic Mass552.41786
SMILESCCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCC)CCCCC[C@@H](C)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1
InChIKeyPHTDAEUHHMVZMQ-VIJSPRBVSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies UIC 10062 (ncbitaxon:1101439) - PubMed (22571940)
ChEBI Ontology
Outgoing Relation(s)
Merocyclophane A (CHEBI:212157) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,8S,13R,19S)-8,19-dibutyl-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Manual XrefsDatabases
78443395ChemSpider