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CHEBI:211096 - Emethallicin C

ChEBI IDCHEBI:211096
ChEBI NameEmethallicin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H28N2O10S4
Net Charge0
Average Mass752.870
Monoisotopic Mass752.06268
SMILESO=C(O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=COC=C[C@H](OC(=O)[C@H](O)c7ccccc7)[C@H]6N5C3=O)C(=O)N4[C@@H]21)[C@H](O)c1ccccc1
InChIInChI=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
InChIKeyDEIRUUOMXKDMID-AJZMXCLKSA-N
Species of MetaboliteComponentSourceComments
Aspergillus heterothallicus (ncbitaxon:41742) - PubMed (2337952)
ChEBI Ontology
Outgoing Relation(s)
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
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8254340ChemSpider