CHEBI:187501 - Adunctin 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 Adunctin B
ChEBI ID CHEBI:187501
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H30O4
Net Charge 0
Average Mass 406.522
Monoisotopic Mass 406.21441
InChI InChI=1S/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3/t18-,19-,26-/m0/s1
InChIKey HQPBWCKPGXUXIH-DGUDUIIESA-N
SMILES O1[C@@]2([C@@](C[C@@H](C(C)C)C=C2)(C=3C1=C(C(O)=CC3OC)C(=O)CCC4=CC=CC=C4)[H])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 Adunctin B (CHEBI:187501) is a chalcones (CHEBI:23086)
IUPAC Name
1-[(5aS,8S,9aS)-3-hydroxy-1-methoxy-5a-methyl-8-propan-2-yl-9,9a-dihydro-8H-dibenzouran-4-yl]-3-phenylpropan-1-one
Manual Xrefs Databases
24846084 ChemSpider
LMPK12120506 LIPID MAPS
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