input word = C00029807

Metabolite InformationStructural formula
Name Bellissaponin BS6
Asterbatanoside G
Formula C54H88O24
Mw 1120.56655374
CAS RN 143519-56-6
C_ID C00029807 ,
InChIKey JPRRLMNIAAFKQJ-UHFFFAOYNA-N
InChICode InChI=1S/C54H88O24/c1-21-31(59)35(63)40(68)45(72-21)76-42-38(66)34(62)27(19-71-44-39(67)37(65)33(61)26(18-55)74-44)75-47(42)78-48(70)54-14-13-49(3,4)15-24(54)23-9-10-29-50(5)16-25(57)43(77-46-41(69)36(64)32(60)22(2)73-46)51(6,20-56)28(50)11-12-52(29,7)53(23,8)17-30(54)58/h9,21-22,24-47,55-69H,10-20H2,1-8H3/t21-,22+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,50+,51-,52-,53-,54-/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]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C)C)C)C)(CO)C)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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