input word = C00039169

Metabolite InformationStructural formula
Name Esculentoside L
Formula C48H76O20
Mw 972.49299487
CAS RN 130364-33-9
C_ID C00039169 ,
InChIKey UVWCAIWHFSJANE-UHFFFAOYNA-N
InChICode InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-40-37(59)34(56)31(53)25(19-50)65-40)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)67-38-35(57)32(54)26(20-63-38)66-39-36(58)33(55)30(52)24(18-49)64-39/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38+,39+,40+,43-,44-,45+,46+,47+,48-/m0/s1
SMILES [C@]1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@H]1[C@@]3(CC[C@@H]([C@@]1(CO)C)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)C)C)C(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)CO)(C(=O)OC)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca americana Ref.
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