CHEBI:209250 - Epicoccin 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 Epicoccin B
ChEBI ID CHEBI:209250
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H18N2O7S3
Net Charge 0
Average Mass 470.530
Monoisotopic Mass 470.02761
InChI InChI=1S/C18H18N2O7S3/c21-6-1-7-11(23)8-4(6)2-18(30-29-7)16(27)19-9-5-3-17(19,15(26)20(8)18)28-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2/t4-,5+,7+,8-,9-,11-,12+,13+,14+,17+,18+/m0/s1
InChIKey SPLIJUQASWTCRI-KZOHNSNHSA-N
SMILES S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O
Metabolite of Species Details
Epicoccum nigrum (NCBI:txid105696) See: PubMed
ChEBI Ontology
Outgoing Epicoccin B (CHEBI:209250) has functional parent α-amino acid (CHEBI:33704)
Epicoccin B (CHEBI:209250) is a organonitrogen compound (CHEBI:35352)
Epicoccin B (CHEBI:209250) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1R,4S,5R,6R,7S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone
Manual Xref Database
25060362 ChemSpider
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