input word = C00056956

Metabolite InformationStructural formula
Name Monovalerianester A
Formula C15H22O7
Mw 314.13655306
CAS RN 1225016-09-0
C_ID C00056956
InChIKey KXVMVLPGAKJUSG-SPJHXALWSA-N
InChICode InChI=1S/C15H22O7/c1-7(2)3-9(18)21-14-11-10(8(4-16)5-20-14)12-13(22-12)15(11,19)6-17/h5,7,10-14,16-17,19H,3-4,6H2,1-2H3/t10-,11-,12+,13+,14+,15-/m1/s1
SMILES CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana officinalis Ref.
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OrganismValeriana officinalis
ReferenceEndo, T. et al., Chem. Pharm. Bull., 1977, 25, 2140-2142 (Kanokosides A,C)