input word = C00003596

Metabolite InformationStructural formula
Name Protoneodioscin
Trigonelloside C
Formula C51H84O22
Mw 1048.54542437
CAS RN 60478-69-5
C_ID C00003596 ,
InChIKey LVTJOONKWUXEFR-JIEPEXDHNA-N
InChICode InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,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-/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](C)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O[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
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
PlantaeDioscoreaceaeDioscorea collettii var.hypoglauca Ref.
PlantaeDioscoreaceaeDioscorea futschauensis Ref.
PlantaeDioscoreaceaeDioscorea hypoglauca Ref.
PlantaeFabaceaeTrigonella foenum Ref.
PlantaeFabaceaeTrigonella foenum-graecum Ref.
PlantaePalmaeBorassus flabellifer Ref.
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OrganismDioscorea futschauensis
ReferenceSautour,J.Nat.Prod.,61,(2007),91