CHEBI:203781 - Aspercyclide 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 Aspercyclide B
ChEBI ID CHEBI:203781
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H28O6
Net Charge 0
Average Mass 412.482
Monoisotopic Mass 412.18859
InChI InChI=1S/C24H28O6/c1-3-4-5-6-23-21(27)10-9-17-19(14-25)20(26)11-12-22(17)29-16-8-7-15(2)18(13-16)24(28)30-23/h7-13,21,23,25-27H,3-6,14H2,1-2H3/b10-9+/t21-,23-/m0/s1
InChIKey UQFUUOPYXCPQFQ-QOWNCMNNSA-N
SMILES O=C1O[C@H]([C@@H](O)C=CC=2C(=C(O)C=CC2OC3=CC1=C(C=C3)C)CO)CCCCC
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: DOI
ChEBI Ontology
Outgoing Aspercyclide B (CHEBI:203781) is a aromatic ether (CHEBI:35618)
IUPAC Name
(9E,11S,12S)-6,11-dihydroxy-7-(hydroxymethyl)-16-methyl-12-pentyl-2,13-dioxatricyclo[13.3.1.03,8]nonadeca-1(19),3(8),4,6,9,15,17-heptaen-14-one
Manual Xref Database
78437056 ChemSpider
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