CHEBI:221871 - Emethallicin A

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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 A
ChEBI ID CHEBI:221871
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H28N2O8S2
Net Charge 0
Average Mass 656.720
Monoisotopic Mass 656.12871
InChI InChI=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
InChIKey JJGPWGDUIHLXRM-TYQBLOPUSA-N
SMILES S1S[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=C4C2)C([C@]16N([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
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
143990 ChemSpider
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