EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:200099 - Citreohybridone L

ChEBI IDCHEBI:200099
ChEBI NameCitreohybridone L
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O10
Net Charge0
Average Mass574.667
Monoisotopic Mass574.27780
SMILESCC(=O)OC[C@@]12[C@@H]3O[C@@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]2(C)C[C@@H]1OC(=O)[C@]42CC[C@H](OC(C)=O)C(C)(C)C12
InChIInChI=1S/C31H42O10/c1-15-12-31-26(7,13-19-21-25(5,6)20(38-17(3)33)10-11-29(21,31)24(35)40-19)30(14-37-16(2)32)23(41-31)28(9,36)22(27(15,30)8)39-18(4)34/h12,19-23,36H,10-11,13-14H2,1-9H3/t19-,20-,21?,22+,23+,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeyBPRFRXZPTGBRDQ-BRUATXQLSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4020(03)00739-7)
ChEBI Ontology
Outgoing Relation(s)
Citreohybridone L (CHEBI:200099) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(1S,2S,5R,6R,7S,8S,9R,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-9-yl]methyl acetate