input word = C00044271

Metabolite InformationStructural formula
Name Ilekudinoside A
Nudicaucin C
(-)-Nudicaucin C
Formula C53H86O21
Mw 1058.56615981
CAS RN 211815-98-4
C_ID C00044271 ,
InChIKey ULSOTXJNUTYKRK-DQHNFJLFNA-N
InChICode InChI=1S/C53H86O21/c1-23-32(57)35(60)38(63)43(68-23)73-42-41(72-44-39(64)36(61)33(58)27(20-54)69-44)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-40(65)37(62)34(59)28(21-55)70-45/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1CO)OC(=O)[C@]12CCC(C[C@H]1C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)C)(C)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex kudincha Ref.
PlantaeAquifoliaceaeIlex kudingcha Ref.
PlantaeRubiaceaeHedyotis nudicaulis Ref.
zoom in