input word = C00040097

Metabolite InformationStructural formula
Name Pseudrelone B
Formula C38H46O16
Mw 758.27858542
CAS RN 73702-69-9
C_ID C00040097 ,
InChIKey RLEGPSABDUUZFS-GKBGMGMKNA-N
InChICode InChI=1S/C38H46O16/c1-18(2)28(44)50-29-32(6)16-35-34(22(32)12-25(41)45-8)17-48-24-14-31(5,27(43)21-10-11-47-15-21)23(13-26(42)46-9)36(38(24,34)54-33(7,52-35)53-36)30(49-19(3)39)37(29,35)51-20(4)40/h10-11,15,18,22-24,29-30H,12-14,16-17H2,1-9H3/t22-,23+,24+,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-/m0/s1
SMILES [C@@]123[C@@]45[C@@]67O[C@](O[C@]1([C@@H]([C@@](C[C@H]2OC5)(C(=O)c1ccoc1)C)CC(=O)OC)[C@@H]([C@]6([C@H]([C@@]([C@@H]4CC(=O)OC)(C7)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(O3)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMeliaceaePseudocedrela kotschyi Ref.
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OrganismPseudocedrela kotschyi
ReferenceHay,J.Nat.Prod.,70,(2007),9