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CHEBI:209066 - Dechdigliotoxin A

ChEBI IDCHEBI:209066
ChEBI NameDechdigliotoxin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36N4O11S3
Net Charge0
Average Mass736.847
Monoisotopic Mass736.15427
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SS[C@@]2(CO)C(=O)N3[C@H]4C(=CC=C[C@@H]4OC(C)=O)C[C@@]3(O)C(=O)N2C)C(=O)N1C
InChIInChI=1S/C31H36N4O11S3/c1-16(38)45-20-10-6-8-18-12-28(44)24(40)32(3)31(15-37,27(43)34(28)22(18)20)49-48-29-13-19-9-7-11-21(46-17(2)39)23(19)35(29)26(42)30(14-36,47-5)33(4)25(29)41/h6-11,20-23,36-37,44H,12-15H2,1-5H3/t20-,21-,22-,23-,28+,29+,30-,31-/m0/s1
InChIKeyXTHIWPKAJCDWOB-DJJBQQCOSA-N
Species of MetaboliteComponentSourceComments
Dichotomomyces (ncbitaxon:255780) - PubMed (31652800)
ChEBI Ontology
Outgoing Relation(s)
Dechdigliotoxin A (CHEBI:209066) has functional parent α-amino acid (CHEBI:33704)
Dechdigliotoxin A (CHEBI:209066) is a organonitrogen compound (CHEBI:35352)
Dechdigliotoxin A (CHEBI:209066) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,5aS,6S,10aR)-3-[[(3S,5aS,6S,10aR)-6-acetyloxy-3-(hydroxymethyl)-2-methyl-3-methylsulanyl-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-10a-yl]disulanyl]-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
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81361115ChemSpider