EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225581 - Preubetaiadin B

ChEBI IDCHEBI:225581
ChEBI NamePreubetaiadin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H32N6O7S6
Net Charge0
Average Mass805.045
Monoisotopic Mass804.06567
SMILESCC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)C1([C@]45c6ccccc6N[C@H]4N4C(=O)[C@@]6(CO)SSSS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28?,29-,30-,31-,32+/m0/s1
InChIKeyHEIXSBSYEOOAIS-KOVVBRQISA-N
Species of MetaboliteComponentSourceComments
Preussia typharum (ncbitaxon:718249) - PubMed (24893224)
ChEBI Ontology
Outgoing Relation(s)
Preubetaiadin B (CHEBI:225581) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione