input word = C00003548

Metabolite InformationStructural formula
Name Saikosaponin A
Formula C42H68O13
Mw 780.46599226
CAS RN 20736-09-8
C_ID C00003548 ,
InChIKey KYWSCMDFVARMPN-KNIMREFVNA-N
InChICode InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,37-,38-,39+,40-,41+,42?/m0/s1
SMILES CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)C(O)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum angustissimum Ref.
PlantaeApiaceaeBupleurum bicaule Ref.
PlantaeApiaceaeBupleurum chinense Ref.
PlantaeApiaceaeBupleurum falcatum Ref.
PlantaeApiaceaeBupleurum marginatum Ref.
PlantaeApiaceaeBupleurum scorzonerifolium Ref.
PlantaeApiaceaeBupleurum smithii Ref.
PlantaeApiaceaeBupleurum smithii var.parvifolium Ref.
PlantaeApiaceaeBupleurum yinchowense Ref.
PlantaeApiaceaeHeteromorpha spp. Ref.
PlantaeScrophulariaceaeScrophularia scorodonia Ref.
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