CHEBI:211096 - Emethallicin C

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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 C
ChEBI ID CHEBI:211096
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H28N2O10S4
Net Charge 0
Average Mass 752.840
Monoisotopic Mass 752.06268
InChI InChI=1S/C34H28N2O10S4/c37-27(19-7-3-1-4-8-19)29(39)45-23-11-13-43-17-21-15-33-32(42)36-26-22(16-34(36,48-50-49-47-33)31(41)35(33)25(21)23)18-44-14-12-24(26)46-30(40)28(38)20-9-5-2-6-10-20/h1-14,17-18,23-28,37-38H,15-16H2/t23-,24-,25-,26-,27+,28+,33+,34+/m0/s1
InChIKey DEIRUUOMXKDMID-AJZMXCLKSA-N
SMILES S1SS[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=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 C (CHEBI:211096) has functional parent α-amino acid (CHEBI:33704)
Emethallicin C (CHEBI:211096) is a organonitrogen compound (CHEBI:35352)
Emethallicin C (CHEBI:211096) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,12R,15S,16S)-16-[(2R)-2-hydroxy-2-phenylacetyl]oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
Manual Xref Database
8254340 ChemSpider
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