CHEBI:209072 - Dechdigliotoxin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B
ChEBI ID CHEBI:209072
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34N4O10S3
Net Charge 0
Average Mass 694.790
Monoisotopic Mass 694.14371
InChI InChI=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
InChIKey PHCFMFOYPKZIBZ-ZZUVUVCTSA-N
SMILES S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](O)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 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
Manual Xref Database
81361116 ChemSpider
View more database links