CHEBI:186949 - Mulberrofuran E

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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 Mulberrofuran E
ChEBI ID CHEBI:186949
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H36O8
Net Charge 0
Average Mass 632.709
Monoisotopic Mass 632.24102
InChI InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3/t29-,30+,36-/m0/s1
InChIKey RQIKMRKKKIMUNB-BLBFUMABSA-N
SMILES O=C([C@H]1[C@@H](CC(=C[C@]1(C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4)[H])C)C5=CC=C(O)C=C5)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Mulberrofuran E (CHEBI:186949) is a benzofurans (CHEBI:35259)
IUPAC Name
[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzouran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
Manual Xref Database
103883791 ChemSpider
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