CHEBI:201330 - Cylindrocyclophane A1

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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 A1
ChEBI ID CHEBI:201330
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H55ClO6
Net Charge 0
Average Mass 619.280
Monoisotopic Mass 618.36872
InChI InChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKey XZVMPRPAUUDNLD-YXTQZPCGSA-N
SMILES ClCCCC[C@@H]1C2=C(O)C=C([C@H](O)[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 A1 (CHEBI:201330) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8S,13R,14S,19R)-8-butyl-19-(4-chlorobutyl)-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
25052599 ChemSpider
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