CHEBI:211978 - Cylindrocyclophane C2

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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 C2
ChEBI ID CHEBI:211978
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H54Cl2O5
Net Charge 0
Average Mass 637.720
Monoisotopic Mass 636.33483
InChI InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1
InChIKey NEHSJAVXGQMVJK-JSTSWHIPSA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C(C[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 C2 (CHEBI:211978) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8R,14S,19S)-19-butyl-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
25055402 ChemSpider
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