input word = C00003731

Metabolite InformationStructural formula
Name Simalikilactone D
Formula C25H34O9
Mw 478.22028269
CAS RN 35321-80-3
C_ID C00003731 ,
InChIKey OKIKYYZNNZCZRX-ZGRWXMLBNA-N
InChICode InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
SMILES C1(=O)C=C([C@H]2[C@]([C@@H]1O)([C@@H]1[C@@]34[C@@H](C2)OC(=O)[C@@H]([C@H]3[C@@]([C@H]([C@@H]1O)O)(OC4)C)OC(=O)[C@@H](CC)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaeQuassia africana Ref.
PlantaeSimaroubaceaeQuassia amara Ref.
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OrganismQuassia africana
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter58