CHEBI:218478 - Merocyclophane C

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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 C
ChEBI ID CHEBI:218478
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H56O5
Net Charge 0
Average Mass 568.839
Monoisotopic Mass 568.41277
InChI InChI=1S/C36H56O5/c1-4-5-16-27-17-10-6-8-14-26(3)30-23-33(40)36(34(41)24-30)28(19-12-13-20-37)18-11-7-9-15-25(2)29-21-31(38)35(27)32(39)22-29/h21-28,37-41H,4-20H2,1-3H3/t25-,26-,27+,28-/m1/s1
InChIKey HSRXNKIXELDMBE-ZZXHUEHTSA-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)CCCC)C
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) See: PubMed
ChEBI Ontology
Outgoing Merocyclophane C (CHEBI:218478) is a phenols (CHEBI:33853)
IUPAC Name
(2R,8S,13R,19R)-8-butyl-19-(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
78442802 ChemSpider
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