EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199782 - Chaetoglobolsin-542

ChEBI IDCHEBI:199782
ChEBI NameChaetoglobolsin-542
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H42N2O4
Net Charge0
Average Mass542.720
Monoisotopic Mass542.31446
SMILESCC[C@@H]1C(C)=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2cnc4ccccc24)[C@H]13
InChIInChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1
InChIKeyHLDZSBBZXQCNRA-CJZHOQCSSA-N
Species of MetaboliteComponentSourceComments
Phomopsis asparagi (ncbitaxon:83181) - PubMed (16309305)
ChEBI Ontology
Outgoing Relation(s)
Chaetoglobolsin-542 (CHEBI:199782) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
Manual XrefsDatabases
9888348ChemSpider