EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212299 - Citreohybriddione A

ChEBI IDCHEBI:212299
ChEBI NameCitreohybriddione A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O9
Net Charge0
Average Mass516.587
Monoisotopic Mass516.23593
SMILESCOC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=CC1[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@@]12C)OC4=O
InChIInChI=1S/C28H36O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15-18,34H,9-10,12H2,1-8H3/t15-,16?,17-,18?,24-,25-,26-,27+,28+/m0/s1
InChIKeyNDCDPFWRTBREII-HEAQFLLASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4020(03)00739-7)
ChEBI Ontology
Outgoing Relation(s)
Citreohybriddione A (CHEBI:212299) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (1R,5R,7S,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
Manual XrefsDatabases
78443577ChemSpider