input word = C00040618

Metabolite InformationStructural formula
Name Valtrate hydrine B3
Formula C27H40O11
Mw 540.25706212
CAS RN 58523-23-2
C_ID C00040618 ,
InChIKey UOZVACDGDZZCPO-ZOGKHXDRNA-N
InChICode InChI=1S/C27H40O11/c1-15(2)8-21(29)36-14-27(33)20(37-22(30)9-16(3)4)10-19-18(12-34-17(5)28)13-35-25(24(19)27)38-23(31)11-26(6,7)32/h10,13,15-16,20,24-25,32-33H,8-9,11-12,14H2,1-7H3/t20-,24+,25-,27+/m0/s1
SMILES C1=C(C2=C[C@@H]([C@@]([C@H]2[C@@H](O1)OC(=O)CC(C)(C)O)(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/DiervillaceaeValeriana sorbifolia Ref.
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OrganismValeriana sorbifolia
ReferenceXu,J.Nat.Prod.,70,(2007),2045