CHEBI:225206 - Cylindrocyclophane F4

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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 F4
ChEBI ID CHEBI:225206
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H52Cl4O4
Net Charge 0
Average Mass 690.610
Monoisotopic Mass 688.26197
InChI InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1
InChIKey QZEVGBIFKZJWPF-KBJUPQRZSA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C(C[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 F4 (CHEBI:225206) is a phenols (CHEBI:33853)
IUPAC Name
(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-10,21,24,26-tetrol
Manual Xref Database
25028415 ChemSpider
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