input word = C00049771

Metabolite InformationStructural formula
Name 16,23,24-Triketomelianin B
(-)-16,23,24-Triketomelianin B
16-epi-Scalarolbutenolide
Formula C41H52O10
Mw 704.35604788
CAS RN 201788-71-8
C_ID C00049771 ,
InChIKey GDYSTZQWOSPDBB-BDOAFRAYNA-N
InChICode InChI=1S/C41H52O10/c1-22(42)49-32-19-29-37(3,4)31(51-36(47)24-13-11-10-12-14-24)20-33(50-23(2)43)40(29,8)28-15-16-39(7)30(41(28,32)9)18-26(44)34(39)25-17-27(45)35(46)38(5,6)48-21-25/h10-14,18,25,28-29,31-34H,15-17,19-21H2,1-9H3/t25-,28-,29+,31-,32-,33+,34-,39-,40-,41-/m1/s1
SMILES C1[C@H]2[C@](C3=CC(=O)[C@H]([C@@]3(C1)C)[C@H]1COC(C(=O)C(=O)C1)(C)C)([C@@H](C[C@@H]1[C@@]2([C@H](C[C@H](C1(C)C)OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMeliaceaeMelia volkensii Ref.
--Spongia agaricina Ref.
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OrganismSpongia agaricina
ReferenceRueda,J.Nat.Prod.,61,(1998),258