input word = C00021149

Metabolite InformationStructural formula
Name 9-O-Desacetylspathulin 2-O-angelate
Gaigrandin
Formula C22H30O8
Mw 422.19406794
CAS RN 77396-51-1
C_ID C00021149 ,
InChIKey JGSQTFQFOCGEHF-FMNKUKRGNA-N
InChICode InChI=1S/C22H30O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h7,11,13-19,24-25H,3,8H2,1-2,4-6H3/b9-7-/t11-,13-,14+,15+,16+,17+,18+,19+,22+/m0/s1
SMILES [C@@H]12[C@]([C@@H]([C@H]3[C@H]([C@@H]([C@H]1C)O)OC(=O)C3=C)OC(=O)C)([C@@H](C[C@@H]2OC(=O)/C(=C\C)/C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeGaillardia grandiflora Ref.
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