input word = C00029705

Metabolite InformationStructural formula
Name Aquilegioside A
Formula C47H74O19
Mw 942.48243018
CAS RN 235777-17-0
C_ID C00029705 ,
InChIKey YUCORSXPQUBWMI-XYPOXIHRNA-N
InChICode InChI=1S/C47H74O19/c1-20-6-7-24(62-39(20)59)21(2)30-22(50)14-45(5)28-9-8-27-43(3,19-49)29(10-11-46(27)18-47(28,46)13-12-44(30,45)4)65-42-38(31(52)23(51)16-60-42)66-41-37(58)35(56)33(54)26(64-41)17-61-40-36(57)34(55)32(53)25(15-48)63-40/h6,21-38,40-42,48-58H,7-19H2,1-5H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,40-,41-,42+,43+,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)(CO)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 flabellate SIEB.et ZUCC.var.flabellata Ref.
PlantaeRanunculaceaeAquilegia vulgaris Ref.
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