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CHEBI:221871 - Emethallicin A

ChEBI IDCHEBI:221871
ChEBI NameEmethallicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H28N2O8S2
Net Charge0
Average Mass656.738
Monoisotopic Mass656.12871
SMILESO=C(Cc1ccccc1)O[C@H]1C=CC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](OC(=O)[C@H](O)c7ccccc7)[C@H]6N5C3=O)C(=O)N4[C@@H]21
InChIInChI=1S/C34H28N2O8S2/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(36,46-45-33)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
InChIKeyJJGPWGDUIHLXRM-TYQBLOPUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus heterothallicus (ncbitaxon:41742) - PubMed (2482137)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Emethallicin A (CHEBI:221871) is a 2,5-diketopiperazines (CHEBI:65061)
Emethallicin A (CHEBI:221871) is a indoles (CHEBI:24828)
Emethallicin A (CHEBI:221871) is a organic disulfide (CHEBI:35489)
Emethallicin A (CHEBI:221871) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
Manual XrefsDatabases
143990ChemSpider