input word = C00029823

Metabolite InformationStructural formula
Name Betulin 3-O-palmitate
Formula C46H80O3
Mw 680.61074642
CAS RN 582315-55-7
C_ID C00029823 ,
InChIKey NAXJLYBHSMUSAV-SFILOHFENA-N
InChICode InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41-,43-,44+,45+,46+/m0/s1
SMILES [C@@H]12[C@@](CC[C@@]3([C@@H]1CC[C@H]1[C@]3(CC[C@@H]3[C@@]1(CC[C@@H](C3(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)(CC[C@H]2C(=C)C)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana lutea Ref.
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