input word = C00031101

Metabolite InformationStructural formula
Name Pseudoprotodioscin
(-)-Pseudoprotodioscin
Formula C51H82O21
Mw 1030.53485968
CAS RN 102115-79-7
C_ID C00031101 ,
InChIKey MDCUMTGKKLOMCW-VDKVJRAXNA-N
InChICode InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
SMILES C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1C(=C(O2)CC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus cochinchinensis Ref.
PlantaeAsparagaceaeAsparagus racemosus Ref.
PlantaeDioscoreaceaeDioscorea cayenensis Ref.
PlantaeDioscoreaceaeDioscorea futschauensis Ref.
PlantaeDioscoreaceaeDioscorea nipponica Ref.
PlantaeDioscoreaceaeDioscorea panthaica Ref.
PlantaeDioscoreaceaeDioscorea villosa Ref.
PlantaePalmaeBorassus flabellifer Ref.
PlantaePalmaeTrachycarpus wagnerianus Ref.
PlantaeSmilacaceaeSmilax bockii Ref.
PlantaeSmilacaceaeSmilax china Ref.
PlantaeSmilacaceaeSmilax stans Ref.
PlantaeZygophyllaceaeTribulus terrestris Ref.
--Dioscora panthaica Ref.
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OrganismSmilax bockii
ReferenceGuo,Phytochem.,65,(2004),481