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CHEBI:224726 - Preubetaiadin A

ChEBI IDCHEBI:224726
ChEBI NamePreubetaiadin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H32N6O7S4
Net Charge0
Average Mass740.911
Monoisotopic Mass740.12153
SMILESCC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)C1([C@]45c6ccccc6N[C@H]4N4C(=O)[C@@]6(CO)SS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C32H32N6O7S4/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,49-47-30)25(44)36(30)4)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)48-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28-,29?,30-,31+,32-/m0/s1
InChIKeyQCRXJIVWNFOEFZ-DDGCFGSGSA-N
Species of MetaboliteComponentSourceComments
Preussia typharum (ncbitaxon:718249) - PubMed (24893224)
ChEBI Ontology
Outgoing Relation(s)
Preubetaiadin A (CHEBI:224726) 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]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione