input word = C00020991

Metabolite InformationStructural formula
Name Clementein
Formula C21H26O7
Mw 390.16785319
CAS RN 86939-93-7
C_ID C00020991 ,
InChIKey CQVHQHOSDRVRSI-BEWQTLJGNA-N
InChICode InChI=1S/C21H26O7/c1-9-5-15(26-19(24)10(2)8-22)17-18(16-12(4)14(23)6-13(9)16)27-20(25)21(17)7-11(3)28-21/h11,13-18,22-23H,1-2,4-8H2,3H3/t11-,13-,14-,15-,16-,17+,18-,21-/m0/s1
SMILES C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@H](C)O3)C12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCentaurea clementei Ref.
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