input word = C00003101

Metabolite InformationStructural formula
Name Valtrate
Valtratum
Formula C22H30O8
Mw 422.19406794
CAS RN 18296-44-1
C_ID C00003101 ,
InChIKey BDIAUFOIMFAIPU-MLYUBBHANA-N
InChICode InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
SMILES O([C@@H]1OC=C(C2=C[C@@H]([C@]3([C@@H]12)OC3)OC(=O)CC(C)C)COC(=O)C)C(=O)CC(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeCentranthus spp. Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana condamoana Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana jatamansi Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana micropterina Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana officinalis Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana priophylla Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana pulchella Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana sorbifolia Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana spp. Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana wallichi Ref.
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OrganismValeriana sorbifolia
ReferenceXu,J.Nat.Prod.,70,(2007),2045