input word = C00029706

Metabolite InformationStructural formula
Name Aquilegioside B
Formula C41H64O14
Mw 780.42960675
CAS RN 235777-22-7
C_ID C00029706 ,
InChIKey OKWLDWGMBXBXMR-OPYGLAKANA-N
InChICode InChI=1S/C41H64O14/c1-19-6-7-23(52-34(19)50)20(2)28-21(44)14-39(5)26-9-8-25-37(3,18-43)27(10-11-40(25)17-41(26,40)13-12-38(28,39)4)54-36-33(29(46)22(45)16-51-36)55-35-32(49)31(48)30(47)24(15-42)53-35/h6,20-33,35-36,42-49H,7-18H2,1-5H3/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,35+,36+,37+,38-,39+,40-,41+/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)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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OrganismAquilegia vulgaris
ReferenceNishida,Chem.Pharm.Bull.,51,(2003),683