CHEBI:206878 - Emethallicin 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 Emethallicin B
ChEBI ID CHEBI:206878
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C34H28N2O8S4
Net Charge 0
Average Mass 720.840
Monoisotopic Mass 720.07285
InChI InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1
InChIKey DWIZDFTWKPAWJV-TYQBLOPUSA-N
SMILES S1SS[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O
Metabolite of Species Details
Aspergillus heterothallicus (NCBI:txid41742) See: PubMed
ChEBI Ontology
Outgoing Emethallicin B (CHEBI:206878) has functional parent α-amino acid (CHEBI:33704)
Emethallicin B (CHEBI:206878) is a organonitrogen compound (CHEBI:35352)
Emethallicin B (CHEBI:206878) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
Manual Xref Database
8570538 ChemSpider
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