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CHEBI:203530 - Graphiumin E

ChEBI IDCHEBI:203530
ChEBI NameGraphiumin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H38N2O9S2
Net Charge0
Average Mass646.784
Monoisotopic Mass646.20187
SMILESC/C=C(\C)C(=O)C(C)C(O)C(C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4[C@H]5C(=COC=C[C@@H]5O)C[C@@]4(SC)C(=O)N3[C@@H]21
InChIInChI=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
InChIKeyDYJYWYZAWBZTMQ-UBWFRMKNSA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - PubMed (25899125)
ChEBI Ontology
Outgoing Relation(s)
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
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