input word = C00054456

Metabolite InformationStructural formula
Name Codonolaside
Formula C57H90O26
Mw 1190.57203305
CAS RN 935865-19-3
C_ID C00054456
InChIKey CYDNUPXOCWSZBF-ZKDJGUAXSA-N
InChICode InChI=1S/C57H90O26/c1-22-41(79-46-36(66)32(62)25(58)19-74-46)35(65)38(68)48(77-22)82-44-34(64)27(60)21-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61)78-49-40(70)42(39(69)43(81-49)45(71)72)80-47-37(67)33(63)26(59)20-75-47/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,46-,47-,48+,49+,50-,54-,55+,56+,57+/m0/s1
SMILES C[C@@H]1OC(O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCampanulaceae/LobeliaceaeCodonopsis lanceolata Ref.
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