CHEBI:212168 - Cylindrocyclophane C4

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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 C4
ChEBI ID CHEBI:212168
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H52Cl4O5
Net Charge 0
Average Mass 706.610
Monoisotopic Mass 704.25689
InChI InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3/t22-,23-,25+,26+,36+/m0/s1
InChIKey WKPXZZKUCLAECJ-KFCUGCEISA-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[C@H](CCCC1)C)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Cylindrocyclophane C4 (CHEBI:212168) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8R,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-2,10,21,24,26-pentol
Manual Xref Database
25055177 ChemSpider
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