CHEBI:197955 - Panepophenanthrin

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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 Panepophenanthrin
ChEBI ID CHEBI:197955
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O8
Net Charge 0
Average Mass 420.458
Monoisotopic Mass 420.17842
InChI InChI=1S/C22H28O8/c1-19(2,26)5-6-21-9-7-8-10(13(24)16-15(28-16)12(8)23)11(21)14(25)17-18(29-17)22(21,27)30-20(9,3)4/h5-7,9-11,13-18,24-27H,1-4H3/b6-5+/t9-,10-,11-,13-,14-,15-,16+,17+,18+,21-,22+/m1/s1
InChIKey WQBRQZUREPTGLI-ODDMXWQNSA-N
SMILES O=C1C2=C[C@H]3[C@@]4(/C=C/C(O)(C)C)[C@](O)([C@@H]5[C@H]([C@@H]([C@H]4[C@@H]2[C@@H](O)[C@H]6[C@@H]1O6)O)O5)OC3(C)C
Metabolite of Species Details
Panus (NCBI:txid38807) See: PubMed
ChEBI Ontology
Outgoing Panepophenanthrin (CHEBI:197955) is a naphthofuran (CHEBI:39270)
IUPAC Name
(1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-3,13,17-trihydroxy-18-[(E)-3-hydroxy-3-methylbut-1-enyl]-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.02,8.04,6.013,18.014,16]octadec-8-en-7-one
Manual Xref Database
8607684 ChemSpider
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