CHEBI:207647 - Emodacidamide 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 Emodacidamide E
ChEBI ID CHEBI:207647
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H19NO8
Net Charge 0
Average Mass 413.382
Monoisotopic Mass 413.11107
InChI InChI=1S/C21H19NO8/c1-3-8(2)17(21(29)30)22-20(28)9-4-11-15(13(24)5-9)19(27)16-12(18(11)26)6-10(23)7-14(16)25/h4-8,17,23-25H,3H2,1-2H3,(H,22,28)(H,29,30)/t8-,17-/m0/s1
InChIKey UVFFSOBWYUVHFJ-QPFGOUBPSA-N
SMILES O=C1C2=C(O)C=C(O)C=C2C(=O)C=3C1=C(O)C=C(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C3
Metabolite of Species Details
Penicilliumspecies SCSIO SOF101 (NCBI:txid1521256) See: PubMed
ChEBI Ontology
Outgoing Emodacidamide E (CHEBI:207647) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
(2S,3S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]pentanoic acid
Manual Xref Database
78438965 ChemSpider
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