input word = C00031614

Metabolite InformationStructural formula
Name Atriplicosaponin B
(+)-Atriplicosaponin B
Formula C42H70O14S
Mw 830.44862768
CAS RN 870467-24-6
C_ID C00031614 ,
InChIKey NKGFVUZXSKFRND-UWRIKVBPNA-N
InChICode InChI=1S/C42H70O14S/c1-21-11-14-39(6)17-18-42(20-44)24(29(39)22(21)2)9-10-27-40(7)15-13-28(38(4,5)26(40)12-16-41(27,42)8)54-37-35(56-57(49,50)51)33(48)34(23(3)52-37)55-36-32(47)31(46)30(45)25(19-43)53-36/h9,21-23,25-37,43-48H,10-20H2,1-8H3,(H,49,50,51)/t21-,22+,23-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,37+,39-,40+,41-,42+/m1/s1
SMILES [C@H]1(CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@]([C@@]1(CC2)CO)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeZygophyllaceaeZygophyllum atriplicoides Ref.
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OrganismZygophyllum atriplicoides
ReferenceAhmad,Chem.Pharm.Bull.,55,(2005),1126