EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:211627 - Citreohybriddione C

ChEBI IDCHEBI:211627
ChEBI NameCitreohybriddione C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H34O9
Net Charge0
Average Mass514.571
Monoisotopic Mass514.22028
SMILESCOC(=O)[C@@]12C(=O)[C@@]3(C)O[C@@](C)(C=C4[C@@]56CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@]41C)OC6=O)[C@]2(C)C3=O
InChIInChI=1S/C28H34O9/c1-13(29)35-16-9-10-27-15-12-24(5)26(7)18(30)25(6,37-24)19(31)28(26,21(33)34-8)23(15,4)11-14(36-20(27)32)17(27)22(16,2)3/h12,14,16-17H,9-11H2,1-8H3/t14-,16-,17+,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyWHFIOFZWSVQFDC-YNVYWWKCSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0031-9422(96)00528-6)
ChEBI Ontology
Outgoing Relation(s)
Citreohybriddione C (CHEBI:211627) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (1R,4S,5R,7S,9S,10R,12R,13S,15R)-15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate
Manual XrefsDatabases
78437985ChemSpider