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CHEBI:198473 - Merocyclophane B

ChEBI IDCHEBI:198473
ChEBI NameMerocyclophane B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54O5
Net Charge0
Average Mass566.823
Monoisotopic Mass566.39712
SMILESCCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCC)CCCCC[C@@H](C)C2=CC(=O)C1=C(O)C2=O
InChIInChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1
InChIKeyCRPYYHQISGFROO-XDZXDJIYSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies UIC 10062 (ncbitaxon:1101439) - PubMed (22571940)
ChEBI Ontology
Outgoing Relation(s)
Merocyclophane B (CHEBI:198473) is a phenols (CHEBI:33853)
IUPAC Name 
(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione
Manual XrefsDatabases
78443366ChemSpider