input word = C00040620

Metabolite InformationStructural formula
Name Valtrate hydrine B8
Formula C29H42O12
Mw 582.26762681
CAS RN 98260-48-1
C_ID C00040620 ,
InChIKey WDLXXHVTDCEGDK-UHFFFAOYNA-N
InChICode InChI=1S/C29H42O12/c1-16(2)9-23(32)38-15-29(35)22(39-24(33)10-17(3)4)11-21-20(13-36-18(5)30)14-37-27(26(21)29)40-25(34)12-28(7,8)41-19(6)31/h11,14,16-17,22,26-27,35H,9-10,12-13,15H2,1-8H3/t22-,26-,27+,29-/m1/s1
SMILES C1=C(C2=C[C@H]([C@@]([C@H]2[C@@H](O1)OC(=O)CC(C)(C)OC(=O)C)(COC(=O)CC(C)C)O)OC(=O)CC(C)C)COC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeCentranthus longiflorus ssp.longiflorus Ref.
PlantaeValerianaceae/Linnaeaceae/Dipsacaceae/DiervillaceaeValeriana alliarifolia Ref.
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