EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:225791 - Rubratoxin acid D

ChEBI IDCHEBI:225791
ChEBI NameRubratoxin acid D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O9
Net Charge0
Average Mass532.630
Monoisotopic Mass532.26723
SMILESCCCCCCCC[C@@H]1CC2=C(C[C@@H](CCC/C=C/COC(C)=O)C/C(C(=O)O)=C\1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C29H40O9/c1-3-4-5-6-7-11-14-21-18-23-22(28(35)38-29(23)36)16-20(13-10-8-9-12-15-37-19(2)30)17-24(26(31)32)25(21)27(33)34/h9,12,20-21H,3-8,10-11,13-18H2,1-2H3,(H,31,32)(H,33,34)/b12-9+,25-24-/t20-,21-/m1/s1
InChIKeyVBECZCIXKOXEHS-IVIALQSKSA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (31710490)
ChEBI Ontology
Outgoing Relation(s)
Rubratoxin acid D (CHEBI:225791) has functional parent hexacarboxylic acid (CHEBI:59359)
Rubratoxin acid D (CHEBI:225791) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(5R,6Z,9S)-9-[(E)-6-acetyloxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]uran-6,7-dicarboxylic acid