CHEBI:203530 - Graphiumin E

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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 Graphiumin E
ChEBI ID CHEBI:203530
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H38N2O9S2
Net Charge 0
Average Mass 646.770
Monoisotopic Mass 646.20187
InChI InChI=1S/C31H38N2O9S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)42-22-9-11-41-15-20-13-31(44-6)28(38)32-23-19(14-40-10-8-21(23)34)12-30(32,43-5)29(39)33(31)24(20)22/h7-11,14-15,17-18,21-24,26,34,36H,12-13H2,1-6H3/b16-7+/t17?,18?,21-,22-,23-,24-,26?,30+,31+/m0/s1
InChIKey DYJYWYZAWBZTMQ-UBWFRMKNSA-N
SMILES S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC=C5C2)C
Metabolite of Species Details
Graphium (NCBI:txid76204) See: PubMed
ChEBI Ontology
Outgoing Graphiumin E (CHEBI:203530) has functional parent α-amino acid (CHEBI:33704)
Graphiumin E (CHEBI:203530) is a organonitrogen compound (CHEBI:35352)
Graphiumin E (CHEBI:203530) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
Manual Xref Database
40256646 ChemSpider
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