EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:217269 - Asperfumigatin

ChEBI IDCHEBI:217269
ChEBI NameAsperfumigatin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31N3O7
Net Charge0
Average Mass497.548
Monoisotopic Mass497.21620
SMILESCOc1ccc2c3c(n(C(=O)C=C(C)C)c2c1)[C@H](C(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
InChIInChI=1S/C26H31N3O7/c1-13(2)11-18(30)28-17-12-14(36-5)8-9-15(17)19-20(28)21(25(3,4)34)29-23(32)16-7-6-10-27(16)24(33)26(29,35)22(19)31/h8-9,11-12,16,21-22,31,34-35H,6-7,10H2,1-5H3/t16-,21+,22-,26+/m0/s1
InChIKeyRSHXVOKGTKPYNS-VWXOGXHKSA-N
Species of MetaboliteComponentSourceComments
Aspergillus fumigatus (ncbitaxon:746128) - PubMed (26363876)
ChEBI Ontology
Outgoing Relation(s)
Asperfumigatin (CHEBI:217269) is a β-carbolines (CHEBI:60834)
IUPAC Name 
(1R,2S,12R,15S)-1,2-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methoxy-10-(3-methylbut-2-enoyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual XrefsDatabases
78441355ChemSpider