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CHEBI:209072 - Dechdigliotoxin B

ChEBI IDCHEBI:209072
ChEBI NameDechdigliotoxin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34N4O10S3
Net Charge0
Average Mass694.810
Monoisotopic Mass694.14371
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)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/C29H34N4O10S3/c1-15(36)43-19-10-6-8-16-11-26(42)22(38)30(2)29(14-35,25(41)32(26)21(16)19)46-45-27-12-17-7-5-9-18(37)20(17)33(27)24(40)28(13-34,44-4)31(3)23(27)39/h5-10,18-21,34-35,37,42H,11-14H2,1-4H3/t18-,19-,20-,21-,26+,27+,28-,29-/m0/s1
InChIKeyPHCFMFOYPKZIBZ-ZZUVUVCTSA-N
Species of MetaboliteComponentSourceComments
Dichotomomyces (ncbitaxon:255780) - PubMed (31652800)
ChEBI Ontology
Outgoing Relation(s)
Dechdigliotoxin B (CHEBI:209072) has functional parent α-amino acid (CHEBI:33704)
Dechdigliotoxin B (CHEBI:209072) is a organonitrogen compound (CHEBI:35352)
Dechdigliotoxin B (CHEBI:209072) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,5aS,6S,10aR)-3-[[(3S,5aS,6S,10aR)-6-hydroxy-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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