input word = C00061712

Metabolite InformationStructural formula
Name 3beta-Hydroxy-5alpha-pregn-16-en-20-one 3-O-beta-lycotetraoside
Formula C44H70O21
Mw 934.4409593
CAS RN 39941-71-4
C_ID C00061712
InChIKey SFXXKNRRGZAKBZ-OASMDILCSA-N
InChICode InChI=1S/C44H70O21/c1-17(48)21-6-7-22-20-5-4-18-12-19(8-10-43(18,2)23(20)9-11-44(21,22)3)59-40-35(57)32(54)36(27(15-47)62-40)63-42-38(65-41-34(56)31(53)29(51)25(13-45)60-41)37(30(52)26(14-46)61-42)64-39-33(55)28(50)24(49)16-58-39/h6,18-20,22-42,45-47,49-57H,4-5,7-16H2,1-3H3/t18-,19-,20-,22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+/m0/s1
SMILES CC(=O)C1=CCC2C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum lycopersicum Ref.
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