CHEBI:209933 - Emestrin L

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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 Emestrin L
ChEBI ID CHEBI:209933
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H24N2O6S2
Net Charge 0
Average Mass 476.560
Monoisotopic Mass 476.10758
InChI InChI=1S/C22H24N2O6S2/c1-13(25)30-17-8-9-29-12-15-11-22(32-3)19(27)23-21(31-2,20(28)24(22)18(15)17)10-14-6-4-5-7-16(14)26/h4-9,12,17-18,26H,10-11H2,1-3H3,(H,23,27)/t17-,18-,21+,22+/m0/s1
InChIKey HRNBWHFGVJCUEM-MOXQZVSFSA-N
SMILES S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C)C=COC3)CC4=C(O)C=CC=C4)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Emestrin L (CHEBI:209933) has functional parent α-amino acid (CHEBI:33704)
Emestrin L (CHEBI:209933) is a organonitrogen compound (CHEBI:35352)
Emestrin L (CHEBI:209933) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1S,4R,7R,14S)-4-[(2-hydroxyphenyl)methyl]-4,7-bis(methylsulanyl)-3,6-dioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] acetate
Manual Xref Database
81424692 ChemSpider
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