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CHEBI:218478 - Merocyclophane C

ChEBI IDCHEBI:218478
ChEBI NameMerocyclophane C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O5
Net Charge0
Average Mass568.839
Monoisotopic Mass568.41277
SMILESCCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCCO)CCCCC[C@@H](C)c2cc(O)c1c(O)c2
InChIInChI=1S/C36H56O5/c1-4-5-16-27-17-10-6-8-14-26(3)30-23-33(40)36(34(41)24-30)28(19-12-13-20-37)18-11-7-9-15-25(2)29-21-31(38)35(27)32(39)22-29/h21-28,37-41H,4-20H2,1-3H3/t25-,26-,27+,28-/m1/s1
InChIKeyHSRXNKIXELDMBE-ZZXHUEHTSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (28252962)
ChEBI Ontology
Outgoing Relation(s)
Merocyclophane C (CHEBI:218478) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,8S,13R,19R)-8-butyl-19-(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Manual XrefsDatabases
78442802ChemSpider