input word = C00030764

Metabolite InformationStructural formula
Name Methylprotodioscin
22-O-Methylprotodioscin
Methyl protodioscin
(-)-Methylprotodioscin
Smilax saponin B
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 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]1[C@@H]([C@](O2)(CC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)OC)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 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 tuberosum Ref.
PlantaeTrilliaceaeTrillium erectum Ref.
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