CHEBI:218813 - Cylindrocyclophane D

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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 D
ChEBI ID CHEBI:218813
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H60O8
Net Charge 0
Average Mass 668.912
Monoisotopic Mass 668.42882
InChI InChI=1S/C40H60O8/c1-7-9-17-29-19-13-11-15-25(3)40(48-28(6)42)32-23-35(45)38(36(46)24-32)30(18-10-8-2)20-14-12-16-26(4)39(47-27(5)41)31-21-33(43)37(29)34(44)22-31/h21-26,29-30,39-40,43-46H,7-20H2,1-6H3/t25-,26-,29-,30-,39+,40+/m0/s1
InChIKey ISFVAVZOVOHZSB-IUWWWGALSA-N
SMILES O=C(O[C@H]1C2=CC(O)=C([C@H](CCCC[C@@H]([C@@H](OC(=O)C)C3=CC(=C([C@H](CCCC[C@@H]1C)CCCC)C(O)=C3)O)C)CCCC)C(=C2)O)C
Metabolite of Species Details
Cylindrospermum licheniforme (NCBI:txid184932) See: DOI
ChEBI Ontology
Outgoing Cylindrocyclophane D (CHEBI:218813) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
Manual Xref Database
8434395 ChemSpider
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