input word = C00019004

Metabolite InformationStructural formula
Name Soyasaponin A2
Formula C53H86O24
Mw 1106.55090368
CAS RN 78693-93-3
C_ID C00019004 ,
InChIKey QSWYVJWAKZGGIL-VGHOTVCHNA-N
InChICode InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33+,34+,35+,36-,37+,38-,39+,40+,41+,42-,44+,45+,46+,47-,49-,50+,51+,52-,53-/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]([C@@H](C(C1)(C)C)O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)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
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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