CHEBI:202870 - Cylindrocyclophane A4

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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 A4
ChEBI ID CHEBI:202870
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H52Cl4O6
Net Charge 0
Average Mass 722.610
Monoisotopic Mass 720.25180
InChI InChI=1S/C36H52Cl4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey NCSNQRGCQJNJTK-PLKRWIMUSA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C([C@H](O)[C@H](CCCC[C@H](CCCC(Cl)Cl)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 A4 (CHEBI:202870) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8R,13R,14S,19R)-8,19-bis(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
25050471 ChemSpider
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