CHEBI:198473 - Merocyclophane 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 Merocyclophane B
ChEBI ID CHEBI:198473
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H54O5
Net Charge 0
Average Mass 566.823
Monoisotopic Mass 566.39712
InChI InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1
InChIKey CRPYYHQISGFROO-XDZXDJIYSA-N
SMILES O=C1C(O)=C2C(=O)C=C1[C@@H](CCCCC[C@@H](C3=C(O)C=C([C@@H](CCCCC[C@@H]2CCCC)C)C=C3O)CCCC)C
Metabolite of Species Details
Nostocspecies UIC 10062 (NCBI:txid1101439) See: PubMed
ChEBI Ontology
Outgoing Merocyclophane B (CHEBI:198473) is a phenols (CHEBI:33853)
IUPAC Name
(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione
Manual Xref Database
78443366 ChemSpider
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