input word = C00003639

Metabolite InformationStructural formula
Name Thevetin A
Formula C42H64O19
Mw 872.40417987
CAS RN 37933-66-7
C_ID C00003639 ,
InChIKey WPNLWBRKPZXVGD-VGTAWZMHNA-N
InChICode InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20-,21+,22-,23+,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41-,42+/m1/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)C=O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeCerbera odollam Ref.
PlantaeApocynaceaeThevetia neriifolia Ref.
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