input word = C00003553

Metabolite InformationStructural formula
Name Soyasaponin I
Formula C48H78O18
Mw 942.51881569
CAS RN 51330-27-9
C_ID C00003553 ,
InChIKey PTDAHAWQAGSZDD-JWIBFTMRNA-N
InChICode InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,40+,41+,42+,44-,45+,46+,47-,48-/m1/s1
SMILES C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(C)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)CO)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
PlantaeBalsaminaceaeImpatiens siculifer Ref.
PlantaeFabaceaeAbrus fruticulosus Ref.
PlantaeFabaceaeAstragalus shikokianus Ref.
PlantaeFabaceaeCicer arietinum Ref.
PlantaeFabaceaeGlycine max Ref.
PlantaeFabaceaeGueldenstaedtia multiflora Ref.
PlantaeFabaceaeLens culinaris Ref.
PlantaeFabaceaeMedicago sativa Ref.
PlantaeFabaceaePhaseolus spp. Ref.
PlantaeFabaceaePhaseolus vulgaris Ref.
PlantaeFabaceaePisum sativum L. Ref.
PlantaeFabaceaeSophora flavescens Ref.
PlantaeFabaceaeSophora japonica Ref.
PlantaeFabaceaeTrifolium argutum Ref.
PlantaeFabaceaeTrifolium repens Ref.
PlantaeFabaceaeTrifolium resupinatum Ref.
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OrganismMedicago sativa
ReferenceBora, K.S. et al., Pharma. Biol., 49, (2011), 211-220.