EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:211463 - Rosellin A

ChEBI IDCHEBI:211463
ChEBI NameRosellin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H37N3O17
Net Charge0
Average Mass711.630
Monoisotopic Mass711.21230
SMILESCC(=O)O[C@H]1CCC=c2c(=O)nc(=CC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3N)c(=O)n21
InChIInChI=1S/C30H37N3O17/c1-10(36)46-19-4-2-3-14-27(44)32-13(28(45)33(14)19)7-15(37)12-5-11(47-29-25(42)23(40)21(38)17(8-34)49-29)6-16(20(12)31)48-30-26(43)24(41)22(39)18(9-35)50-30/h3,5-7,17-19,21-26,29-30,34-35,38-43H,2,4,8-9,31H2,1H3,(H,32,44)/t17-,18-,19+,21-,22-,23+,24+,25-,26-,29-,30-/m1/s1
InChIKeyXGPXVBOZOQIJPR-VQPWPNDVSA-N
Species of MetaboliteComponentSourceComments
Mycena rosella (ncbitaxon:1033263) - DOI (10.1016/j.tet.2018.06.049)
ChEBI Ontology
Outgoing Relation(s)
Rosellin A (CHEBI:211463) is a glycoside (CHEBI:24400)
IUPAC Name 
[(6S)-3-[2-[2-amino-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-oxoethylidene]-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-6-yl] acetate
Manual XrefsDatabases
78439190ChemSpider