CHEBI:225117 - Cylindrocyclophane C3

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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 C3
ChEBI ID CHEBI:225117
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H53Cl3O5
Net Charge 0
Average Mass 672.170
Monoisotopic Mass 670.29586
InChI InChI=1S/C36H53Cl3O5/c1-23-10-3-5-12-26(14-7-8-17-37)35-31(42)21-28(22-32(35)43)36(44)24(2)11-4-6-13-27(15-9-16-33(38)39)34-29(40)19-25(18-23)20-30(34)41/h19-24,26-27,33,36,40-44H,3-18H2,1-2H3/t23-,24-,26+,27+,36+/m0/s1
InChIKey GTLHTVNKXAOYFH-NEYNPXGUSA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C(C[C@H](CCCC[C@H](CCCCCl)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 C3 (CHEBI:225117) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8R,14S,19R)-19-(4-chlorobutyl)-8-(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
27025067 ChemSpider
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