input word = C00049630

Metabolite InformationStructural formula
Name Daturolactone 6
(-)-Daturolactone 6
Formula C28H40O8
Mw 504.27231825
CAS RN 239440-64-3
C_ID C00049630 ,
InChIKey ZNDWVAWNGJHBAF-VHLVMBOFNA-N
InChICode InChI=1S/C28H40O8/c1-13(17-12-24(2)27(5,36-24)23(33)35-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,34)22(32)21(20)31/h6-7,13-17,19-22,30-32,34H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21+,22-,24-,25+,26-,27+,28-/m0/s1
SMILES C1[C@H]2[C@H]([C@H]3[C@]([C@H]1O)([C@H](CC3)[C@@H]([C@H]1C[C@]3([C@](C(=O)O1)(C)O3)C)C)C)[C@H]([C@@H]([C@@]1([C@@]2(C(=O)C=CC1)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura ferox Ref.
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OrganismDatura ferox
ReferenceVeleiro,J.Nat.Prod.,62,(1999),1010