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CHEBI:218801 - Cylindrocyclophane B

ChEBI IDCHEBI:218801
ChEBI NameCylindrocyclophane B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H58O7
Net Charge0
Average Mass626.875
Monoisotopic Mass626.41825
SMILESCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(O)c2)[C@@H](CCCC)CCCC[C@H](C)[C@@H](OC(C)=O)c2cc(O)c1c(O)c2
InChIInChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/m0/s1
InChIKeyNUTUTERKXLKYNP-KZSBEIIZSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermum licheniforme (ncbitaxon:184932) - DOI (10.1016/s0040-4020(01)92244-6)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane B (CHEBI:218801) is a phenols (CHEBI:33853)
IUPAC Name 
[(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
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