input word = C00030962

Metabolite InformationStructural formula
Name Perennisaponin B
Formula C71H112O31
Mw 1460.71875686
CAS RN 1033766-70-9
C_ID C00030962 ,
InChIKey SLXPOTIOERVLHR-UTTSRMCPNA-N
InChICode InChI=1S/C71H112O31/c1-30(73)21-45(78)91-31(2)22-46(79)92-32(3)23-47(80)93-33(4)24-48(81)98-55-35(6)96-64(59(52(55)85)101-63-58(97-37(8)74)53(86)56(36(7)95-63)99-61-54(87)57(41(76)28-90-61)100-62-51(84)50(83)49(82)34(5)94-62)102-65(89)71-20-19-66(9,10)25-39(71)38-15-16-43-67(11)26-40(75)60(88)68(12,29-72)42(67)17-18-69(43,13)70(38,14)27-44(71)77/h15,30-36,39-44,49-64,72-73,75-77,82-88H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35+,36-,39-,40-,41+,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,67+,68-,69+,70+,71+/m0/s1
SMILES [C@H]1([C@@H]([C@@]([C@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)OC(=O)C)O)OC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@@H](OC(=O)C[C@H](C)O)C)C)C)C)C)(C)CO)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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