input word = C00029713

Metabolite InformationStructural formula
Name Aquilegioside I
Formula C47H74O18
Mw 926.48751556
CAS RN 672940-74-8
C_ID C00029713 ,
InChIKey BSBVDCLGNDFFHE-RIFNQTNRNA-N
InChICode InChI=1S/C47H74O18/c1-20-7-8-24(61-39(20)58)21(2)30-22(49)15-45(6)28-10-9-27-43(3,4)29(11-12-46(27)19-47(28,46)14-13-44(30,45)5)64-42-38(31(51)23(50)17-59-42)65-41-37(57)35(55)33(53)26(63-41)18-60-40-36(56)34(54)32(52)25(16-48)62-40/h7,21-38,40-42,48-57H,8-19H2,1-6H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,40-,41+,42+,44-,45+,46-,47+/m1/s1
SMILES C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H]([C@@H](C2)O)[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C)C)C3)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[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)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeAquilegia vulgaris L Ref.
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