input word = C00034190

Metabolite InformationStructural formula
Name Quinoasaponin 5
Formula C49H78O21
Mw 1002.50355956
CAS RN 116107-24-5
C_ID C00034190 ,
InChIKey TWOOQDFOZFJIQT-CKTKERCINA-N
InChICode InChI=1S/C49H78O21/c1-22(54)70-44(2)13-15-49(43(63)69-41-37(61)35(59)32(56)26(19-51)65-41)16-14-47(5)23(24(49)17-44)7-8-29-45(3)11-10-30(46(4,21-53)28(45)9-12-48(29,47)6)67-42-38(62)39(33(57)27(20-52)66-42)68-40-36(60)34(58)31(55)25(18-50)64-40/h7,24-42,50-53,55-62H,8-21H2,1-6H3/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,44-,45+,46-,47+,48+,49-/m0/s1
SMILES [C@]1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@]3(CC[C@@H]([C@@]1(C)CO)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)CO)C)C)C(=O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(OC(=O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeChenopodium quinoa Wild. Ref.
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