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CHEBI:218813 - Cylindrocyclophane D

ChEBI IDCHEBI:218813
ChEBI NameCylindrocyclophane D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H60O8
Net Charge0
Average Mass668.912
Monoisotopic Mass668.42882
SMILESCCCC[C@H]1CCCC[C@H](C)[C@@H](OC(C)=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/C40H60O8/c1-7-9-17-29-19-13-11-15-25(3)40(48-28(6)42)32-23-35(45)38(36(46)24-32)30(18-10-8-2)20-14-12-16-26(4)39(47-27(5)41)31-21-33(43)37(29)34(44)22-31/h21-26,29-30,39-40,43-46H,7-20H2,1-6H3/t25-,26-,29-,30-,39+,40+/m0/s1
InChIKeyISFVAVZOVOHZSB-IUWWWGALSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermum licheniforme (ncbitaxon:184932) - DOI (10.1016/s0040-4020(01)92244-6)
ChEBI Ontology
Outgoing Relation(s)
Cylindrocyclophane D (CHEBI:218813) is a phenols (CHEBI:33853)
IUPAC Name 
[(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
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8434395ChemSpider