CHEBI:218808 - Cylindrocyclophane C

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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 C
ChEBI ID CHEBI:218808
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H56O5
Net Charge 0
Average Mass 568.839
Monoisotopic Mass 568.41277
InChI InChI=1S/C36H56O5/c1-5-7-15-27-18-12-10-14-25(4)36(41)29-22-32(39)35(33(40)23-29)28(16-8-6-2)17-11-9-13-24(3)19-26-20-30(37)34(27)31(38)21-26/h20-25,27-28,36-41H,5-19H2,1-4H3/t24-,25-,27-,28-,36+/m0/s1
InChIKey MKFOXUCAURYWKB-QAKYITFQSA-N
SMILES OC1=C2C(O)=CC(=C1)[C@H](O)[C@H](CCCC[C@@H](C3=C(C=C(C[C@H](CCCC[C@@H]2CCCC)C)C=C3O)O)CCCC)C
Metabolite of Species Details
Cylindrospermum licheniforme (NCBI:txid184932) See: DOI
ChEBI Ontology
Outgoing Cylindrocyclophane C (CHEBI:218808) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S,8S,14S,19S)-8,19-dibutyl-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
25055357 ChemSpider
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