CHEBI:191585 - Chrysophanein

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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 Chrysophanein
ChEBI ID CHEBI:191585
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H20O9
Net Charge 0
Average Mass 416.382
Monoisotopic Mass 416.11073
InChI InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
InChIKey QKPDYSSHOSPOKH-JNHRPPPUSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C=C(C2)C)C(=O)C4=C(C3=O)C(O)=CC=C4)CO
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing Chrysophanein (CHEBI:191585) is a anthraquinone (CHEBI:22580)
IUPAC Name
8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Manual Xref Database
4884519 ChemSpider
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