input word = C00054458

Metabolite InformationStructural formula
Name Codonolaside II
Formula C51H82O20
Mw 1014.53994506
CAS RN 946617-18-1
C_ID C00054458
InChIKey NERTYHCQIIUEAH-KQNBGZNLSA-N
InChICode InChI=1S/C51H82O20/c1-22-38(68-42-37(62)39(27(54)21-65-42)69-41-35(60)32(57)25(52)19-64-41)34(59)36(61)43(67-22)70-40-33(58)26(53)20-66-44(40)71-45(63)51-16-15-46(2,3)17-24(51)23-9-10-29-48(6)13-12-30(55)47(4,5)28(48)11-14-49(29,7)50(23,8)18-31(51)56/h9,22,24-44,52-62H,10-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,43+,44-,48-,49+,50+,51+/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(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]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCampanulaceae/LobeliaceaeCodonopsis lanceolata Ref.
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