input word = C00056851

Metabolite InformationStructural formula
Name Phytolaccoside D2
Formula C42H66O15
Mw 810.44017144
CAS RN 111199-24-7
C_ID C00056851
InChIKey CTWMGJMDAUJZDO-WVSWJLCWSA-N
InChICode InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
SMILES C[C@@]1(CC[C@@]2(CC[C@]3([C@@]4(CC[C@]5([C@](CO)([C@H](CC[C@@]5([C@]4(CC=C3[C@@]2(C1)[H])[H])C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)[H])C)C)C(O)=O)C(OC)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca americana Ref.
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