CHEBI:218801 - Cylindrocyclophane B

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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 B
ChEBI ID CHEBI:218801
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H58O7
Net Charge 0
Average Mass 626.875
Monoisotopic Mass 626.41825
InChI InChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/m0/s1
InChIKey NUTUTERKXLKYNP-KZSBEIIZSA-N
SMILES O=C(O[C@H]1C2=CC(O)=C([C@H](CCCC[C@@H]([C@@H](O)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 B (CHEBI:218801) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
Manual Xref Database
10315885 ChemSpider
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