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CHEBI:211210 - Coniellin I

ChEBI IDCHEBI:211210
ChEBI NameConiellin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26O7
Net Charge0
Average Mass402.443
Monoisotopic Mass402.16785
SMILESCCCCC[C@@H]1CC2=C(C(=O)O1)[C@H]1C3=COC(C)=CC3=C(C=O)[C@@](O)(O2)[C@]1(C)O
InChIInChI=1S/C22H26O7/c1-4-5-6-7-13-9-17-18(20(24)28-13)19-15-11-27-12(2)8-14(15)16(10-23)22(26,29-17)21(19,3)25/h8,10-11,13,19,25-26H,4-7,9H2,1-3H3/t13-,19-,21-,22-/m1/s1
InChIKeyBBGUDIQJQRTVRK-IPYGTTCQSA-N
Species of MetaboliteComponentSourceComments
Coniella fragariae (ncbitaxon:1125743) - PubMed (31247219)
ChEBI Ontology
Outgoing Relation(s)
Coniellin I (CHEBI:211210) is a pyranone (CHEBI:37963)
IUPAC Name 
(1R,5R,9R,17R)-9,17-dihydroxy-13,17-dimethyl-3-oxo-5-pentyl-4,8,14-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),10,12,15-tetraene-10-carbaldehyde