CHEBI:212157 - Merocyclophane A

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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 A
ChEBI ID CHEBI:212157
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H56O4
Net Charge 0
Average Mass 552.840
Monoisotopic Mass 552.41786
InChI InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1
InChIKey PHTDAEUHHMVZMQ-VIJSPRBVSA-N
SMILES OC1=C2C(O)=CC(=C1)[C@@H](CCCCC[C@@H](C3=C(C=C([C@@H](CCCCC[C@@H]2CCCC)C)C=C3O)O)CCCC)C
Metabolite of Species Details
Nostocspecies UIC 10062 (NCBI:txid1101439) See: PubMed
ChEBI Ontology
Outgoing Merocyclophane A (CHEBI:212157) is a phenols (CHEBI:33853)
IUPAC Name
(2R,8S,13R,19S)-8,19-dibutyl-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
78443395 ChemSpider
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