CHEBI:209066 - Dechdigliotoxin A

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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 Dechdigliotoxin A
ChEBI ID CHEBI:209066
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C31H36N4O11S3
Net Charge 0
Average Mass 736.830
Monoisotopic Mass 736.15427
InChI InChI=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
InChIKey XTHIWPKAJCDWOB-DJJBQQCOSA-N
SMILES S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO
Metabolite of Species Details
Dichotomomyces (NCBI:txid255780) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
81361115 ChemSpider
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