CHEBI:210208 - Cylindrocyclophane A2

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cylindrocyclophane A2
ChEBI ID CHEBI:210208
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H54Cl2O6
Net Charge 0
Average Mass 653.720
Monoisotopic Mass 652.32974
InChI InChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKey LERNCFONJSWYRR-CCNIBDGSSA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C([C@H](O)[C@H](CCCC[C@H](CCCC)C3=C(C=C([C@@H]([C@H](CCCC1)C)O)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Cylindrocyclophane A2 (CHEBI:210208) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8S,13R,14S,19R)-8-butyl-19-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol
Manual Xref Database
25050472 ChemSpider
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