CHEBI:218447 - Merocyclophane 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 Merocyclophane D
ChEBI ID CHEBI:218447
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H56O6
Net Charge 0
Average Mass 584.838
Monoisotopic Mass 584.40769
InChI InChI=1S/C36H56O6/c1-25-13-5-3-7-15-28(18-10-12-20-38)36-33(41)23-30(24-34(36)42)26(2)14-6-4-8-16-27(17-9-11-19-37)35-31(39)21-29(25)22-32(35)40/h21-28,37-42H,3-20H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKey CGYZQENMSDXRIW-BIYDSLDMSA-N
SMILES OC1=C2C(O)=CC(=C1)[C@@H](CCCCC[C@@H](C3=C(C=C([C@@H](CCCCC[C@@H]2CCCCO)C)C=C3O)O)CCCCO)C
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Merocyclophane D (CHEBI:218447) is a phenols (CHEBI:33853)
IUPAC Name
(2R,8R,13R,19R)-8,19-bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Manual Xref Database
78442799 ChemSpider
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