input word = C00003552

Metabolite InformationStructural formula
Name Soyasaponin A1
Formula C59H96O29
Mw 1268.60372711
CAS RN 78693-94-4
C_ID C00003552 ,
InChIKey XFXHYKZIZSNVSQ-PHTFVXBRNA-N
InChICode InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46-,47+,49+,50-,51-,52-,53-,55+,56-,57-,58+,59+/m0/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]([C@@H](C(C1)(C)C)O)O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)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)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBalsaminaceaeImpatiens siculifer Ref.
PlantaeFabaceaeGlycine max Ref.
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