input word = C00030764

Metabolite InformationStructural formula
Name 22-O-Methylprotodioscin
Methylprotodioscin
Methyl protodioscin
(-)-Methylprotodioscin
Smilax saponin B
Protodioscin 22-methyl ether
Formula C52H86O22
Mw 1062.56107443
CAS RN 54522-52-0
C_ID C00030764 ,
InChIKey HSSJYSJXBOCKQM-RQJODKLUNA-N
InChICode InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1
SMILES CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
PlantaeDioscoreaceaeDioscorea bulbifera var.sativa Ref.
PlantaeDioscoreaceaeDioscorea collettii var.hypoglauca Ref.
PlantaeDioscoreaceaeDioscorea futschauensis Ref.
PlantaeDioscoreaceaeDioscorea pseudojaponica Ref.
PlantaeDioscoreaceaeDioscorea rotundata Ref.
PlantaeDioscoreaceaeDioscorea spongiosa Ref.
PlantaeDioscoreaceaeDioscorea villosa Ref.
PlantaeDracaenaceaeDracaena draco Ref.
PlantaeFabaceaeTrigonella caerulea Ref.
PlantaePalmaeBorassus flabellifer Ref.
PlantaeSmilacaceaeSmilax china Ref.
PlantaeSolanaceaeSolanum indicum Ref.
PlantaeSolanaceaeSolanum melongena Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
PlantaeTrilliaceaeTrillium erectum Ref.
PlantaeZygophyllaceaeTribulus terrestris Ref.
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OrganismSmilax china
ReferenceShao,Phytochem.,68,(2007),623